nudanpinoside H

ID: ALA1079224

PubChem CID: 46883188

Max Phase: Preclinical

Molecular Formula: C30H32O13

Molecular Weight: 600.57

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Nudanpinoside H | nudanpinoside H|CHEMBL1079224|BDBM50310713

Canonical SMILES:  C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25+,26?,27+,28+,29-,30-/m1/s1

Standard InChI Key:  HMSMTLNPCAHHGP-ADWPLSAPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1079224

   NUDANPINOSIDE H

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: 600.57

Molecular Weight (Monoisotopic): 600.1843

AlogP: 0.21

#Rotatable Bonds: 8

Polar Surface Area: 190.67

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 1.87

References

1. Ha do T, Ngoc TM, Lee I, Lee YM, Kim JS, Jung H, Lee S, Na M, Bae K..  (2009)  Inhibitors of aldose reductase and formation of advanced glycation end-products in moutan cortex (Paeonia suffruticosa).,  72  (8): [PMID:19670875] [10.1021/np9002004]

Source

Source(1):

• Scientific Literature