SCS-C004042
popolohuanone G
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Drimane sesquiterpenoids
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
Dactylospongia elegans
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Dactylospongia
Species
Dactylospongia elegans
Xisha Islands
DOI:
10.1002/cbdv.201800078
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
624.9 Da
Threshold ≤ 500
ALogP
10.26
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H56O4
Molecular Weight:
624.9060 Da
SMILES:
CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(Oc4ccc(O)c(C[C@]5(C)[C@@H](C)CC[C@]6(C)C(C)=CCC[C@@H]56)c4)=CC3=O)[C@@H](C)CC[C@]12C
InChIKey:
GLQVNYXYFJQMDV-MSDOHMIRSA-N
InChI:
InChI=1S/C42H56O4/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-33(30)43)46-36-23-34(44)31(22-35(36)45)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h11-12,15-16,21-23,28-29,37-38,43H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,37+,38+,39+,40+,41+,42+/m0/s1
Calculated Properties
ALogP:
10.263 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
6
(1 aromatic)
Chiral Centers:
8
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004042
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.