SCS-C003242
krempene A
Pathway: Terpenoids
Superclass: Steroids
Class: Pregnane steroids
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
Cladiella krempfi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Cladiella
Species
Cladiella krempfi
Hainan Island
DOI:
10.1002/hlca.200690192
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
392.6 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H32O2S2
Molecular Weight:
392.6300 Da
SMILES:
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H]5OCSS[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
VJOSXUKYBPWMSR-GFJDSEGRSA-N
InChI:
InChI=1S/C22H32O2S2/c1-4-13-6-8-16-15-7-5-14-11-18(23)19-20(26-25-12-24-19)22(14,3)17(15)9-10-21(13,16)2/h4,13-17,19-20H,1,5-12H2,2-3H3/t13-,14-,15-,16-,17-,19-,20-,21+,22-/m0/s1
Calculated Properties
ALogP:
5.726 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003242
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Pregnane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.