SCS-C006926
(1S,3aR,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
Sinularia tumulosa
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum tumulosum
South China Sea
DOI:
10.1016/j.phytochem.2024.114110
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
238.4 Da
Threshold ≤ 500
ALogP
2.75
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:
C15H26O2
Molecular Weight:
238.3710 Da
SMILES:
CC1=CC[C@@H](C(C)C)[C@@H](O)[C@H]2[C@H]1CC[C@]2(C)O
InChIKey:
YBHCVYGFEJLPAW-AHDPXTMNSA-N
InChI:
InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13+,14+,15-/m0/s1
Calculated Properties
ALogP:
2.747 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006926
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.