LOTUS: Natural Products Online

Q27138958

[object Object]

Name	Cycloart-23-ene-3β,25-diol
Wikidata	Q27138958
Mol. formula	C30H50O2
CAS registry number	-
Mol. weight	442.7179

Representations

Temporary LOTUS id	LTS0201732
Name	Cycloart-23-ene-3β,25-diol
Canonical SMILES	C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
2D SMILES	CC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
IUPAC name	(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
InChI	InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKey	JSPGKOBNHWTKNT-CPGXJQKCSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia esula
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia petiolata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia esula
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia petiolata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia esula
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia petiolata
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia esula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Guarea	Guarea macrophylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Artocarpus	Artocarpus heterophyllus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia bungei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aglaia	Aglaia andamanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Amberboa	Amberboa ramosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aglaia	Aglaia rubiginosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia esula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia pulcherrima

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Artocarpus	Artocarpus altilis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Lippia	Lippia mexicana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Artemisia	Artemisia argyi

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia myrsinites

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Saururaceae	Houttuynia	Houttuynia cordata

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Cycloartane triterpenoids

Molecular Properties

Total atom number	82
Heavy atom number	32
Bond count	36
Number of carbons	30
Minimal number of rings	5
Maximal number of rings	17

Molecular Descriptors

NP-likeness score	1.2
Alogp	6.14
Alogp2	37.74
Apol	87.7436
Bpol	54.6603
EccentricConnectivityIndexDescriptor	789
FmfDescriptor	0.5625
Fsp3	0.9333
FragmentComplexityDescriptor	6404.02
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	1
WienerPathNumber	2786
Xlogp	10.256
ZagrebIndex	198
TopoPSA	40.46