SCS-C003784
lobophytone S
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
Lobophytum pauciflorum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum pauciflorum
Sanya Bay
DOI:
10.3390/md8112848
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
666.9 Da
Threshold ≤ 500
ALogP
8.08
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H62O7
Molecular Weight:
666.9400 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](O)C[C@@]3(C)O[C@@H]3CC/C(C)=C/CC/C(C)=C/[C@@H]12
InChIKey:
BZRSSWIAURBPCB-UVQALXGWSA-N
InChI:
InChI=1S/C41H62O7/c1-24(2)30-21-33(42)28(6)15-11-14-27(5)19-34(43)31-20-29(7)38-32(41(31,23-35(30)44)39(46)47-9)18-26(4)13-10-12-25(3)16-17-37-40(8,48-37)22-36(38)45/h12,18,24,27-28,30-32,36-37,45H,10-11,13-17,19-23H2,1-9H3/b25-12+,26-18+/t27-,28+,30-,31+,32-,36+,37+,40+,41+/m0/s1
Calculated Properties
ALogP:
8.079 lipophilicity
TPSA:
110.27 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7561 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003784
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.