macrocarpal H

ID: ALA518509

Chembl Id: CHEMBL518509

Cas Number: 179388-53-5

PubChem CID: 10719242

Max Phase: Preclinical

Molecular Formula: C28H40O6

Molecular Weight: 472.62

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Macrocarpal H | Macrocarpal H|179388-53-5|1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-|MacrocarpalH|5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde|3V5VQV46B4|CHEMBL518509|CHEBI:175710|HY-N3341|AKOS032948191|FS-10496|CS-0023942|1,3-BenzenedicarboxaldeShow More⌵

Canonical SMILES:  C=C1CC[C@@H]([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12

Standard InChI:  InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1

Standard InChI Key:  OOAOETHJYYAVCC-GNLPDQNGSA-N

Alternative Forms

1. Parent:

   

   ALA518509

   MACROCARPAL 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: 472.62

Molecular Weight (Monoisotopic): 472.2825

AlogP: 5.72

#Rotatable Bonds: 7

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.69

CX Basic pKa: ┄

CX LogP: 7.97

CX LogD: 7.07

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 2.16

References

1. Osawa K, Yasuda H, Morita H, Takeya K, Itokawa H..  (1996)  Macrocarpals H, I, and J from the Leaves of Eucalyptus globulus.,  59  (9): [PMID:8864235] [10.1021/np9604994]

Source

Source(1):

• Scientific Literature