SCS-C002478
gemmacolide A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane 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
Dichotella fragilis
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Dichotella
Species
Dichotella fragilis
Meishan Bay
Journal of Qingdao Agricultural University(Natural Science), 2015, 32(1): 57-61.
Drug-likeness (Lipinski Ro5)
Molecular Weight
659.1 Da
Threshold ≤ 500
ALogP
1.30
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H39ClO14
Molecular Weight:
659.1000 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIKey:
RVARBBKIGSFITE-FPVYFMRZSA-N
InChI:
InChI=1S/C30H39ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19-,20-,21+,22+,23-,24-,25+,26-,28+,29?,30-/m0/s1
Calculated Properties
ALogP:
1.300 lipophilicity
TPSA:
190.56 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
14
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002478
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Briarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.