(E/Z)-29-hydroxystelliferin A

ID: ALA474075

PubChem CID: 10720560

Max Phase: Preclinical

Molecular Formula: C32H48O5

Molecular Weight: 512.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (E/Z)-29-Hydroxystelliferin A | CHEMBL474075|(E/Z)-29-hydroxystelliferin A

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)[C@@H](O)CC=C(C)C)C(=O)C[C@@H]23)[C@@]1(C)CO

Standard InChI:  InChI=1S/C32H48O5/c1-20(2)12-13-24(35)21(3)10-9-11-22(4)29-25(36)18-27-30(6)17-15-28(37-23(5)34)32(8,19-33)26(30)14-16-31(27,29)7/h9-12,24,26-28,33,35H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t24-,26+,27-,28-,30-,31-,32+/m0/s1

Standard InChI Key:  QDIPGNADJXRSEJ-BLOHMGETSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA474075

   (E/Z)-29-hydroxystelliferin A

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

Calculated Properties

Molecular Weight: 512.73

Molecular Weight (Monoisotopic): 512.3502

AlogP: 6.26

#Rotatable Bonds: 7

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: 3.21

References

1. Meragelman KM, McKee TC, Boyd MR..  (2001)  New cytotoxic isomalabaricane triterpenes from the sponge Jaspis species.,  64  (3): [PMID:11277766] [10.1021/np000478g]

Source

Source(1):

• Scientific Literature