SCS-C002373
crassumol C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.5 Da
Threshold ≤ 500
ALogP
6.36
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H34O
Molecular Weight:
302.5020 Da
SMILES:
C/C1=C\CC[C@@]2(C)O[C@H]2CC/C(C)=C/C=C(/C(C)(C)C)CC1
InChIKey:
JILHCVGQFZLJMO-SMDZCBFXSA-N
InChI:
InChI=1S/C21H34O/c1-16-8-7-15-21(6)19(22-21)14-11-17(2)10-13-18(12-9-16)20(3,4)5/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m0/s1
Calculated Properties
ALogP:
6.363 lipophilicity
TPSA:
12.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002373
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.