SCS-C004095
dysiquinol B
Pathway: Terpenoids
Superclass: Meroterpenoids
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
Dysidea avara
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea avara
Xisha Islands
DOI:
10.1039/c5ra18876h
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
312.5 Da
Threshold ≤ 500
ALogP
5.10
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H28O2
Molecular Weight:
312.4530 Da
SMILES:
C=C1CC[C@@H]2Oc3ccc(O)cc3C[C@]3(C)[C@@H](C)CC[C@@]1(C)[C@@H]23
InChIKey:
HVXAKNMHXDAITP-UURVTBTISA-N
InChI:
InChI=1S/C21H28O2/c1-13-5-7-18-19-20(13,3)10-9-14(2)21(19,4)12-15-11-16(22)6-8-17(15)23-18/h6,8,11,14,18-19,22H,1,5,7,9-10,12H2,2-4H3/t14-,18-,19+,20+,21+/m0/s1
Calculated Properties
ALogP:
5.104 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
4
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004095
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
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.