Penerpene H

ID: ALA4442464

Chembl Id: CHEMBL4442464

PubChem CID: 145721225

Max Phase: Preclinical

Molecular Formula: C27H31NO5

Molecular Weight: 449.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4C(=O)c5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O

Standard InChI:  InChI=1S/C27H31NO5/c1-24(2,31)23-18(29)13-16-19(33-23)10-11-25(3)26(4)15(9-12-27(16,25)32)21(30)20-14-7-5-6-8-17(14)28-22(20)26/h5-8,13,15,19,23,28,31-32H,9-12H2,1-4H3/t15-,19-,23-,25+,26+,27+/m0/s1

Standard InChI Key:  OUBLQCRJHJCFIK-CWXJUIEOSA-N

Alternative Forms

1. Parent:

   

   ALA4442464

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.55

Molecular Weight (Monoisotopic): 449.2202

AlogP: 3.60

#Rotatable Bonds: 1

Polar Surface Area: 99.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.72

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: 2.45

References

1. Zhou LM, Kong FD, Fan P, Ma QY, Xie QY, Li JH, Zheng HZ, Zheng ZH, Yuan JZ, Dai HF, Luo DQ, Zhao YX..  (2019)  Indole-Diterpenoids with Protein Tyrosine Phosphatase Inhibitory Activities from the Marine-Derived Fungus Penicillium sp. KFD28.,  82  (9): [PMID:31469560] [10.1021/acs.jnatprod.9b00620]

Source

Source(1):

• Scientific Literature