SCS-C002924
methyl tortuoate B
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 tortuosum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton tortuosum
Hainan Island
DOI:
10.1021/np0400151
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
682.9 Da
Threshold ≤ 500
ALogP
7.34
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H62O8
Molecular Weight:
682.9390 Da
SMILES:
COC(=O)[C@@]12CC(=O)[C@@H](C(C)C)CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1CC(C)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@@H](C)C(=O)CC/C(C)=C/[C@H]12)O3
InChIKey:
NQULTQJDLAINFX-UHZFFCOISA-N
InChI:
InChI=1S/C41H62O8/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)18-34(44)30-19-28(7)38-31(41(30,21-35(29)45)39(46)48-9)17-25(4)13-15-32(42)27(6)14-16-37-40(8,47)22-36(38)49-37/h17,23-24,26-27,29-31,36-37,47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,27-,29-,30+,31-,36+,37+,40-,41+/m1/s1
Calculated Properties
ALogP:
7.338 lipophilicity
TPSA:
124.04 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.7805 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002924
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.