LOTUS: Natural Products Online

Q27272637

[object Object]

Name	Quinovic acid
Wikidata	Q27272637
Mol. formula	C30H46O5
CAS registry number	-
Mol. weight	486.6844

Representations

Temporary LOTUS id	LTS0019469
Name	Quinovic acid
Canonical SMILES	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C
2D SMILES	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
IUPAC name	(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
InChI	InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1
InChIKey	OJUYFGQEMPENCE-DPKHZRJYSA-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	Heinsia	Heinsia crinita

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Uncaria	Uncaria hirsuta

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	Rubiaceae	Guettarda	Guettarda platypoda

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	Centroplacaceae	Bhesa	Bhesa paniculata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Fleroya	Fleroya stipulosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Nauclea	Nauclea diderrichii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Dialium	Dialium excelsum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zygophyllaceae	Fagonia	Fagonia cretica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Stereospermum	Stereospermum acuminatissimum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Mitragyna	Mitragyna inermis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Fleroya	Fleroya stipulosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Cephalanthus	Cephalanthus occidentalis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zygophyllaceae	Tetraena	Tetraena coccinea

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	Bignoniaceae	Dolichandra	Dolichandra unguis-cati

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Ursane and Taraxastane triterpenoids

Molecular Properties

Total atom number	81
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	1.34
Alogp	5.59
Alogp2	31.2
Apol	87.4825
Bpol	52.2035
EccentricConnectivityIndexDescriptor	705
FmfDescriptor	0.6286
Fsp3	0.8667
FragmentComplexityDescriptor	6035.05
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	2994
Xlogp	7.277
ZagrebIndex	212
TopoPSA	94.83