LOTUS: Natural Products Online

Q27139015

[object Object]

Name	Rotundic acid
Wikidata	Q27139015
Mol. formula	C30H48O5
CAS registry number	-
Mol. weight	488.7003

Representations

Temporary LOTUS id	LTS0227359
Name	Rotundic acid
Canonical SMILES	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
2D SMILES	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O
IUPAC name	(1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI	InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey	YLHQFGOOMKJFLP-LTFXOGOQSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Guettarda	Guettarda angelica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Clethraceae	Clethra	Clethra barbinervis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex rotunda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex rotunda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Rhododendron	Rhododendron brachycarpum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex integra

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Aquifoliaceae	Ilex	Ilex chinensis
Eukaryota	Viridiplantae	Streptophyta	Aquifoliaceae	Ilex	Ilex purpurea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex purpurea
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex chinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rubiaceae	Exostema	Exostema coulteri

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Olea	Olea europaea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex argentina

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Sarcocephalus	Sarcocephalus latifolius

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex rotunda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Staphyleaceae	Euscaphis	Euscaphis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex excelsa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Mussaenda	Mussaenda macrophylla

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Glochidion	Glochidion zeylanicum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Sapotaceae	Planchonella	Planchonella duclitan

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Guettarda	Guettarda platypoda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Enkianthus	Enkianthus campanulatus

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Ursane and Taraxastane triterpenoids

Molecular Properties

Total atom number	83
Heavy atom number	35
Bond count	39
Number of carbons	30
Minimal number of rings	5
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1.36
Alogp	4.23
Alogp2	17.88
Apol	88.8161
Bpol	53.4319
EccentricConnectivityIndexDescriptor	715
FmfDescriptor	0.6286
Fsp3	0.9
FragmentComplexityDescriptor	6379.05
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	3066
Xlogp	6.075
ZagrebIndex	214
TopoPSA	97.99