SCS-C003953
clavuridin B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
Clavularia viridis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Clavulariidae
Genus
Clavularia
Species
Clavularia viridis
Xisha Islands
DOI:
10.1016/s1875-5364(18)30019-0
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.3 Da
Threshold ≤ 500
ALogP
1.86
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H20O2
Molecular Weight:
196.2900 Da
SMILES:
C[C@@H]1CC[C@@H](O)C=C2[C@H]1CC[C@]2(C)O
InChIKey:
IJFLJEVTTWJSOU-SVDPJWKOSA-N
InChI:
InChI=1S/C12H20O2/c1-8-3-4-9(13)7-11-10(8)5-6-12(11,2)14/h7-10,13-14H,3-6H2,1-2H3/t8-,9-,10+,12+/m1/s1
Calculated Properties
ALogP:
1.865 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003953
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.