SCS-C002743
paracaseolin B
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lupane triterpenoids
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
Sonneratia gulngai
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Myrtales
Family
Lythraceae
Genus
Sonneratia
Species
Sonneratia gulngai
Wenchang
DOI:
10.3390/molecules22081319
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
604.9 Da
Threshold ≤ 500
ALogP
7.94
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C39H56O5
Molecular Weight:
604.8720 Da
SMILES:
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey:
QKYLJWSLIGIEHD-TVJPVNLYSA-N
InChI:
InChI=1S/C39H56O5/c1-24(2)27-16-19-39(23-40)21-20-36(5)28(34(27)39)13-14-30-37(36,6)18-17-29-35(3,4)32(22-31(42)38(29,30)7)44-33(43)15-10-25-8-11-26(41)12-9-25/h8-12,15,27-32,34,40-42H,1,13-14,16-23H2,2-7H3/b15-10+/t27-,28+,29-,30-,31+,32-,34+,36+,37+,38-,39+/m0/s1
Calculated Properties
ALogP:
7.938 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
6
(1 aromatic)
Chiral Centers:
11
Fsp³:
0.7179 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002743
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lupane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.