SCS-C007844
cleroda-4(18),13-dien-16,15-olide
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Colensane and Clerodane 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
Hexabranchus sanguineus
(NA)
Original source name: Hexabranchus sanguineus | Chelonaplysilla sp. | H. sanguineus
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
· -20 m
DOI:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.5 Da
Threshold ≤ 500
ALogP
5.05
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
302.4580 Da
SMILES:
C=C1CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)CC[C@@]12C
InChIKey:
JHNODZDJDYADGX-LQJIQPLVSA-N
InChI:
InChI=1S/C20H30O2/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16-12-18(21)22-13-16/h12,15,17H,1,5-11,13H2,2-4H3/t15-,17+,19+,20+/m1/s1
Calculated Properties
ALogP:
5.049 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007844
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Colensane and Clerodane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.