SCS-C005165
polyfibrospongol B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Colensane and Clerodane diterpenoids
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
Dysidea arenaria
(NA)
Original source name: Dysidea arenaria|Fasciospongia turgida|Polyfibrospongia australis
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea arenaria
Nanwan, Pingtung
DOI:
10.1021/np9605302
· Journal of Natural Products
Fasciospongia turgida
(NA)
Original source name: Dysidea arenaria|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: Dysidea arenaria|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
402.5 Da
Threshold ≤ 500
ALogP
4.50
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O5
Molecular Weight:
402.5310 Da
SMILES:
C=C1CCC[C@H]2[C@](CO)(Cc3cc(C(=O)OC)cc(OC)c3O)[C@@H](C)CC[C@]12C
InChIKey:
ASNHSKFUJGXHTM-BTECGJQVSA-N
InChI:
InChI=1S/C24H34O5/c1-15-7-6-8-20-23(15,3)10-9-16(2)24(20,14-25)13-18-11-17(22(27)29-5)12-19(28-4)21(18)26/h11-12,16,20,25-26H,1,6-10,13-14H2,2-5H3/t16-,20+,23+,24-/m0/s1
Calculated Properties
ALogP:
4.501 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005165
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Colensane and Clerodane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.