SCS-C007634
situmulin A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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:
10.1002/cbdv.202300589
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
6.02
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C/C1=C\C=C(\C(C)C)CC[C@H](C)CC(=O)C/C(C)=C/CC1
InChIKey:
YQQFMXKVFKWGKN-KIBROZERSA-N
InChI:
InChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h8-9,11,15,18H,6-7,10,12-14H2,1-5H3/b16-9+,17-8+,19-11+/t18-/m0/s1
Calculated Properties
ALogP:
6.021 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007634
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.