SCS-C002746
paracaseolin E
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Ursane and Taraxastane 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
618.9 Da
Threshold ≤ 500
ALogP
8.03
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:
C39H54O6
Molecular Weight:
618.8550 Da
SMILES:
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C(=O)O
InChIKey:
GOGOOPRQWBTWHM-OBOGHQAVSA-N
InChI:
InChI=1S/C39H54O6/c1-23-26(34(43)44)16-18-36(4)20-21-38(6)27(32(23)36)13-14-30-37(5)22-28(41)33(35(2,3)29(37)17-19-39(30,38)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,26,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,26+,28+,29-,30+,32-,33-,36+,37-,38+,39+/m0/s1
Calculated Properties
ALogP:
8.030 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
6
(1 aromatic)
Chiral Centers:
11
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002746
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Ursane and Taraxastane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.