beta-sitosterole-D-glucoside

ID: ALA4061332

PubChem CID: 137634771

Max Phase: Preclinical

Molecular Formula: C36H62O6

Molecular Weight: 590.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C)C(C)C

Standard InChI:  InChI=1S/C36H62O6/c1-8-23(21(2)3)10-9-22(4)26-11-12-28-35(26,6)18-15-29-34(5)17-14-25(19-24(34)13-16-36(28,29)7)41-33-32(40)31(39)30(38)27(20-37)42-33/h13,21-23,25-33,37-40H,8-12,14-20H2,1-7H3/t22-,23-,25+,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-,36+/m1/s1

Standard InChI Key:  ZQZBLJHOQQVROW-SRUCLCPBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4061332

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 590.89

Molecular Weight (Monoisotopic): 590.4546

AlogP: 6.24

#Rotatable Bonds: 9

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: 2.89

References

1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N..  (2017)  Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies.,  129  [PMID:28231520] [10.1016/j.ejmech.2017.02.005]

2. Dias Silva MJ, Simonet AM, Silva NC, Dias ALT, Vilegas W, Macías FA..  (2019)  Bioassay-Guided Isolation of Fungistatic Compounds from Mimosa caesalpiniifolia Leaves.,  82  (6.0): [PMID:31244146] [10.1021/acs.jnatprod.8b01025]

Source

Source(1):

• Scientific Literature