SCS-C001040
anthogorgiene J
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Abeoabietane 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
Anthogorgia sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
NA
Beibu Gulf
DOI:
10.1021/jf2040862
· Journal of Agricultural and Food Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
654.9 Da
Threshold ≤ 500
ALogP
10.56
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C45H50O4
Molecular Weight:
654.8910 Da
SMILES:
C=C1C(C(C)C)=CC=CC2=C(C)C(C3=C(C)c4c(C(O)(OC)OC)cc(-c5cc(C)cc6c5C(C)(C)C(C(C)C)=CC=C6)c(C)c4C3=O)=C12
InChIKey:
XJEXZWQVQTYRPZ-UHFFFAOYSA-N
InChI:
InChI=1S/C45H50O4/c1-23(2)31-17-15-18-32-27(7)39(37(32)26(31)6)41-29(9)38-36(45(47,48-12)49-13)22-33(28(8)40(38)43(41)46)34-21-25(5)20-30-16-14-19-35(24(3)4)44(10,11)42(30)34/h14-24,47H,6H2,1-5,7-13H3
Calculated Properties
ALogP:
10.557 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
6
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001040
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Abeoabietane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.