Shearinine B

ID: ALA4455190

Chembl Id: CHEMBL4455190

PubChem CID: 155525213

Max Phase: Preclinical

Molecular Formula: C37H47NO6

Molecular Weight: 601.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C=C2c3cc4[nH]c5c(c4cc3C[C@@H]2C(C)(C)O1)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)O[C@@]3(O)CC[C@]2(C)[C@@]51C

Standard InChI:  InChI=1S/C37H47NO6/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)33(5,6)44-31)23-15-20-9-10-36(41)28-17-27(39)30(32(3,4)40)43-37(28,42)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-18,20,25,30,38,40-42H,9-12,14-15H2,1-8H3/t20-,25-,30-,34+,35+,36+,37-/m0/s1

Standard InChI Key:  MFESUAFRAZPANE-JHMFTDMYSA-N

Alternative Forms

1. Parent:

   

   ALA4455190

   ---

Molecule Features

Natural Product: No

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: 601.78

Molecular Weight (Monoisotopic): 601.3403

AlogP: 5.42

#Rotatable Bonds: 1

Polar Surface Area: 112.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.35

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.35

Np Likeness Score: 2.71

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