SCS-C003766
sinulariol 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 mayi
(NA)
Original source name: Sinularia mayi|Sinularia rigida
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia mayi
Sanya Bay
DOI:
10.1016/j.tet.2011.06.029
· Tetrahedron
Sinularia rigida
(NA)
Original source name: Sinularia mayi|Sinularia rigida
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia rigida
Sanya Bay
DOI:
10.1016/j.tet.2011.06.029
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.5 Da
Threshold ≤ 500
ALogP
3.90
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O3
Molecular Weight:
322.4890 Da
SMILES:
C/C1=C\C=C(\C(C)C)CC[C@](C)(O)[C@@H](O)CC/C(CO)=C/CC1
InChIKey:
VLCZUHYGPBECHU-OPFQSLALSA-N
InChI:
InChI=1S/C20H34O3/c1-15(2)18-10-8-16(3)6-5-7-17(14-21)9-11-19(22)20(4,23)13-12-18/h7-8,10,15,19,21-23H,5-6,9,11-14H2,1-4H3/b16-8+,17-7-,18-10+/t19-,20-/m0/s1
Calculated Properties
ALogP:
3.900 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003766
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.