LOTUS: Natural Products Online

Q104398694

[object Object]

Name	1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-ene-8,19-diol
Wikidata	Q104398694
Mol. formula	C30H50O2
CAS registry number	-
Mol. weight	442.7179

Representations

Temporary LOTUS id	LTS0197893
Name	1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-ene-8,19-diol
Canonical SMILES	CC12CCC3C(C)(C)C(O)CCC3(C)C1CCC1C(=CCC3C(C)(C)C(O)CCC13C)C2
2D SMILES	CC12CCC3C(C)(C)C(O)CCC3(C)C1CCC1C(=CCC3C(C)(C)C(O)CCC13C)C2
IUPAC name	1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-ene-8,19-diol
InChI	InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3
InChIKey	FMUNNDDBCLRMSL-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2CC3CCC4CCCCC4C3CCC2C5CCCCC5C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Picea	Picea jezoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Picea	Picea jezoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Lycopodium	Lycopodium deuterodensum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Huperzia	Huperzia lucidula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Lycopodiella	Lycopodiella inundata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Palhinhaea	Palhinhaea cernua

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Picea	Picea sitchensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Huperzia	Huperzia serrata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Picea	Picea jezoensis
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Abies

Superkingdom	Kingdom	Phylum	Family	Genus	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Pinaceae	Abies
Eukaryota	Viridiplantae	Streptophyta	Pinaceae	Picea	Picea jezoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Huperzia	Huperzia lucidula

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lycopodiaceae	Diphasiastrum	Diphasiastrum complanatum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Pinus	Pinus armandii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Pinus	Pinus luchuensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Lycopodium	Lycopodium clavatum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Picea	Picea sitchensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Phlegmariurus	Phlegmariurus varius
Eukaryota	Archaeplastida	Streptophyta	Lycopodiaceae	Phlegmariurus	Phlegmariurus phlegmaria

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lycopodiaceae	Phlegmariurus	Phlegmariurus phlegmaria
Eukaryota	Viridiplantae	Streptophyta	Lycopodiaceae	Phlegmariurus	Phlegmariurus varius

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lycopodiaceae	Phlegmariurus	Phlegmariurus varius
Plantae	Tracheophyta	Lycopodiaceae	Phlegmariurus	Phlegmariurus phlegmaria

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Serratane 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	14

Molecular Descriptors

NP-likeness score	1
Alogp	6.45
Alogp2	41.63
Apol	87.7436
Bpol	54.6603
EccentricConnectivityIndexDescriptor	701
FmfDescriptor	0.7188
Fsp3	0.9333
FragmentComplexityDescriptor	6404.02
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	1
WienerPathNumber	2515
Xlogp	9.2
ZagrebIndex	196
TopoPSA	40.46