SCS-C005156
polyfibrospongol A
Pathway: Terpenoids
Superclass: 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
Fasciospongia turgida
(NA)
Original source name: Fasciospongia turgida|Polyfibrospongia australis
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fasciospongia
Species
Fasciospongia turgida
Nanwan, Pingtung
DOI:
10.1021/np9605302
· Journal of Natural Products
Polyfibrospongia australis
(NA)
Original source name: Fasciospongia turgida|Polyfibrospongia australis
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
NA
Family
NA
Genus
Polyfibrospongia
Species
Polyfibrospongia australis
Nanwan, Pingtung
DOI:
10.1021/np9605302
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
386.5 Da
Threshold ≤ 500
ALogP
5.53
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H34O4
Molecular Weight:
386.5320 Da
SMILES:
C=C1CCC[C@H]2[C@](C)(Cc3cc(C(=O)OC)cc(OC)c3O)[C@@H](C)CC[C@]12C
InChIKey:
IUAWHNABWNAJNV-WMTHZFDFSA-N
InChI:
InChI=1S/C24H34O4/c1-15-8-7-9-20-23(15,3)11-10-16(2)24(20,4)14-18-12-17(22(26)28-6)13-19(27-5)21(18)25/h12-13,16,20,25H,1,7-11,14H2,2-6H3/t16-,20+,23+,24+/m0/s1
Calculated Properties
ALogP:
5.529 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005156
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.