ID: ALA2018102

Max Phase: Preclinical

Molecular Formula: C53H82O21

Molecular Weight: 1055.22

Molecule Type: Small molecule

Representations

Synonyms (1): PaviosideE
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C

Standard InChI:  InChI=1S/C53H82O21/c1-11-23(2)44(66)74-41-42(69-24(3)55)53(22-54)26(18-48(41,4)5)25-12-13-30-50(8)16-15-32(49(6,7)29(50)14-17-51(30,9)52(25,10)19-31(53)58)70-47-39(72-46-36(62)34(60)28(57)21-68-46)37(63)38(40(73-47)43(64)65)71-45-35(61)33(59)27(56)20-67-45/h11-12,26-42,45-47,54,56-63H,13-22H2,1-10H3,(H,64,65)/b23-11+/t26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,50-,51+,52+,53-/m0/s1

Standard InChI Key:  BHXQDFUIUUWRTB-CZBXOYCSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1055.22

Molecular Weight (Monoisotopic): 1054.5349

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lanzotti V, Termolino P, Dolci M, Curir P..  (2012)  Paviosides A-H, eight new oleane type saponins from Aesculus pavia with cytotoxic activity.,  20  (10): [PMID:22507208] [10.1016/j.bmc.2012.03.048]

Source

Source(1):

• Scientific Literature