SCS-C006635
meijicrassolin E
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
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
338.5 Da
Threshold ≤ 500
ALogP
3.11
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O4
Molecular Weight:
338.4880 Da
SMILES:
CC(C)[C@@]12/C=C/[C@](C)(O)C/C=C/[C@](C)(O)CC[C@H](O1)[C@](C)(O)CC2
InChIKey:
DIHWKZOIUCTUDR-LJUOCZFWSA-N
InChI:
InChI=1S/C20H34O4/c1-15(2)20-13-11-18(4,22)9-6-8-17(3,21)10-7-16(24-20)19(5,23)12-14-20/h6,8,11,13,15-16,21-23H,7,9-10,12,14H2,1-5H3/b8-6+,13-11+/t16-,17-,18+,19+,20-/m0/s1
Calculated Properties
ALogP:
3.110 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006635
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.