macrocarpal I

ID: ALA462241

Chembl Id: CHEMBL462241

Cas Number: 179388-54-6

PubChem CID: 10028546

Max Phase: Preclinical

Molecular Formula: C28H42O7

Molecular Weight: 490.64

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Macrocarpal I | Macrocarpal J|179603-47-5|Macrocarpal I|1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-|5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde|179388-54-6|CHEMBL462241|5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-Decahydro-4-hydroxy-6-(1-hydroxy-1-methShow More⌵

Canonical SMILES:  CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C

Standard InChI:  InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17+,20+,21-,27+,28-/m1/s1

Standard InChI Key:  PXQFFMATXFLUPK-CHKSIUCGSA-N

Alternative Forms

1. Parent:

   

   ALA462241

   MACROCARPAL I

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: 490.64

Molecular Weight (Monoisotopic): 490.2931

AlogP: 4.91

#Rotatable Bonds: 7

Polar Surface Area: 135.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.69

CX Basic pKa: ┄

CX LogP: 7.01

CX LogD: 6.10

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: 2.11

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