SCS-C002494
2β-hydroxyl subergorgic acid methyl ester
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Silphiperfolane sesquiterpenoids
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
Menella sp.
(Gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
NA
Meishan Island
· -7~-10m
Guo ZQ,et al.J Chin Pharm Sci,2013,22(3):282-285.
Drug-likeness (Lipinski Ro5)
Molecular Weight
264.4 Da
Threshold ≤ 500
ALogP
2.54
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H24O3
Molecular Weight:
264.3650 Da
SMILES:
COC(=O)C1=C[C@]2(C)CC[C@H]3[C@H](C)C[C@H](O)[C@]32[C@@H]1C
InChIKey:
DNRAOJZIENMCLJ-SYNFDOKWSA-N
InChI:
InChI=1S/C16H24O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12-13,17H,5-7H2,1-4H3/t9-,10-,12+,13+,15+,16+/m1/s1
Calculated Properties
ALogP:
2.539 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002494
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Silphiperfolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.