ID: ALA450224

Max Phase: Preclinical

Molecular Formula: C35H44O13

Molecular Weight: 672.72

Molecule Type: Small molecule

Representations

Synonyms (1): Rohitiuka 7
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@H]23)[C@@H](OC=O)[C@H](OC(=O)C(O)C(C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O

Standard InChI:  InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18?,22-,23-,24+,27-,28?,29-,30+,32+,33-,34-,35-/m1/s1

Standard InChI Key:  ZZPUDABJUQWRTM-GHMKPLHESA-N

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

Properties

Molecular Weight: 672.72

Molecular Weight (Monoisotopic): 672.2782

AlogP: 2.92

#Rotatable Bonds: 9

Polar Surface Area: 185.10

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa:

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: 3.10

References

1. Lidert Z, Taylor DAH, Thirugnanam M.  (1985)  Insect Antifeedant Activity of Four Prieurianin-Type Limonoids,  48  (5): [10.1021/np50041a029]

Source

Source(1):

• Scientific Literature