SCS-C003972
xishacorene B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia polydactyla
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia polydactyla
Xisha Islands
DOI:
10.1021/acs.orglett.7b01716
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
270.5 Da
Threshold ≤ 500
ALogP
6.08
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30
Molecular Weight:
270.4600 Da
SMILES:
C=C[C@@]1(C)CC[C@H]2C[C@@H]1C(C)=C[C@@]2(C)/C=C/C=C(C)C
InChIKey:
SFKYZSKWSOFPBT-IEQRYKBPSA-N
InChI:
InChI=1S/C20H30/c1-7-19(5)12-10-17-13-18(19)16(4)14-20(17,6)11-8-9-15(2)3/h7-9,11,14,17-18H,1,10,12-13H2,2-6H3/b11-8+/t17-,18+,19-,20+/m0/s1
Calculated Properties
ALogP:
6.084 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003972
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.