SCS-C006287
gymnodimine A
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
Antigona lamellaris
(clam | pen shell | oyster | gastropod | mussel)
Original source name: Antigona lamellaris | Atrina pectinata | Crassostrea sp. | Batillaria zonalis | Mytilus galloprovincialis
Kingdom
Metazoa
Phylum
Mollusca
Class
Bivalvia
Order
Venerida
Family
Veneridae
Genus
Antigona
Species
Antigona lamellaris
South China Sea
DOI:
10.1016/j.hal.2020.101774
· Harmful Algae
Drug-likeness (Lipinski Ro5)
Molecular Weight
507.7 Da
Threshold ≤ 500
ALogP
6.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H45NO4
Molecular Weight:
507.7150 Da
SMILES:
CC1=C[C@@H](C2=C(C)[C@@H]3/C=C(\C)[C@@H](O)CC[C@@H]4C[C@@H](C)[C@@H](O4)/C(C)=C/CCC4=NCCC[C@@]43CC2)OC1=O
InChIKey:
DVXZVCNEGRKLMW-RPGUUIFVSA-N
InChI:
InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+/t21-,24-,26+,27+,28+,30+,32+/m1/s1
Calculated Properties
ALogP:
6.427 lipophilicity
TPSA:
68.12 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006287
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Toxicity | LD50 | mice (intraperitoneal administration) | 80.0–96.0 mg/kg | 10.1016/j.hal.2020.101774 Harmful Algae |