SCS-C006637
(2E,7E)-4,11-dihydroxy-1,12-oxidocembra-2,7-diene
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sarcophyton crassocaule
(NA)
Original source name: Sarcophyton crassocaule | S. crassocaule
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton crassocaule
South China Sea
· -20 m
DOI:
10.3390/md22120536
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.5 Da
Threshold ≤ 500
ALogP
4.14
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O3
Molecular Weight:
322.4890 Da
SMILES:
C/C1=C\CC[C@@](C)(O)/C=C/[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1
InChIKey:
ZTQPOGGKYBIDCZ-RBAKWWIUSA-N
InChI:
InChI=1S/C20H34O3/c1-15(2)20-13-11-18(4,22)10-6-7-16(3)8-9-17(21)19(5,23-20)12-14-20/h7,11,13,15,17,21-22H,6,8-10,12,14H2,1-5H3/b13-11+,16-7+/t17-,18-,19-,20-/m1/s1
Calculated Properties
ALogP:
4.139 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006637
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.