SCS-C002495
Suberosenol A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Quadrane 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
220.3 Da
Threshold ≤ 500
ALogP
3.39
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O
Molecular Weight:
220.3500 Da
SMILES:
C=C1[C@@H](O)C[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C
InChIKey:
PXTIGSAHLHFBJH-HZQNPPOTSA-N
InChI:
InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,15+/m0/s1
Calculated Properties
ALogP:
3.386 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002495
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Quadrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.