Polycycloiridal N

ID: ALA4476174

PubChem CID: 155538156

Max Phase: Preclinical

Molecular Formula: C30H44O5

Molecular Weight: 484.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@H]1CC[C@@](C)(O)[C@@H]1/C=C/C(C)=C/[C@@H]1C[C@@]23[C@H](OCCC[C@@H]2/C(=C(\C)C=O)CC[C@]3(C)O)O1

Standard InChI:  InChI=1S/C30H44O5/c1-19(2)23-11-13-28(5,32)25(23)10-9-20(3)16-22-17-30-26(8-7-15-34-27(30)35-22)24(21(4)18-31)12-14-29(30,6)33/h9-10,16,18,22-23,25-27,32-33H,1,7-8,11-15,17H2,2-6H3/b10-9+,20-16+,24-21+/t22-,23-,25-,26-,27-,28-,29+,30+/m1/s1

Standard InChI Key:  ULPDGPJJKVQNSL-KNSHYVFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476174

   ---

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: 484.68

Molecular Weight (Monoisotopic): 484.3189

AlogP: 5.43

#Rotatable Bonds: 5

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 2.93

References

1. Li J, Ni G, Liu Y, Mai Z, Wang R, Yu D..  (2019)  Iridal-Type Triterpenoids with a Cyclopentane Unit from the Rhizomes of Belamcanda chinensis.,  82  (7): [PMID:31246464] [10.1021/acs.jnatprod.8b00993]

Source

Source(1):

• Scientific Literature