SCS-C001179
ochracenoid A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
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 ochracea
(coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
Anthogorgia ochracea
Weizhou Island
DOI:
10.3390/md12031569
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
3.72
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C16H16O2
Molecular Weight:
N/A
SMILES:
Cc1cc(C=O)c2c(C)cc3c(cc1-2)[C@@H](C)CO3
InChIKey:
WRIJUQFHZMTCMT-NSHDSACASA-N
InChI:
InChI=1S/C16H16O2/c1-9-4-12(7-17)16-10(2)5-15-13(6-14(9)16)11(3)8-18-15/h4-7,11H,8H2,1-3H3/t11-/m0/s1
Calculated Properties
ALogP:
3.717 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.3125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001179
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.