SCS-C001814
ximaoornatin B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Eunicellane 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 ornata
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia ornata
Ximao Island
DOI:
10.3390/md20030218
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
492.7 Da
Threshold ≤ 500
ALogP
4.34
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H44O7
Molecular Weight:
492.6530 Da
SMILES:
C=C1C[C@H]2O[C@H]3[C@@H]([C@H]1[C@@H]1O[C@H](CC[C@@]3(C)OC(=O)CCC)[C@@](C)(O)[C@H]1OC(=O)CCC)[C@H]2C(C)C
InChIKey:
FKZSFDLVYBPVJW-UMADCGQKSA-N
InChI:
InChI=1S/C28H44O7/c1-8-10-19(29)34-26-24-22-16(5)14-17-21(15(3)4)23(22)25(32-17)27(6,35-20(30)11-9-2)13-12-18(33-24)28(26,7)31/h15,17-18,21-26,31H,5,8-14H2,1-4,6-7H3/t17-,18-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1
Calculated Properties
ALogP:
4.344 lipophilicity
TPSA:
91.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001814
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Eunicellane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.