ID: ALA463567

Max Phase: Preclinical

Molecular Formula: C30H42O4

Molecular Weight: 466.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)C(=O)CC[C@@]67C[C@@]57CC[C@]34C)O2)OC1=O

Standard InChI:  InChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17-,19-,20+,21+,23+,26-,27+,28-,29+,30+/m1/s1

Standard InChI Key:  ULWBDUNMGKITLY-JCWARNQUSA-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: 466.66

Molecular Weight (Monoisotopic): 466.3083

AlogP: 6.23

#Rotatable Bonds: 0

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 3.31

References

1. Chen GF, Li ZL, Pan DJ, Tang CM, He X, Xu GY, Chen K, Lee KH..  (1993)  The isolation and structural elucidation of four novel triterpene lactones, pseudolarolides A, B, C, and D, from Pseudolarix kaempferi.,  56  (7): [PMID:8377017] [10.1021/np50097a015]

Source

Source(1):

• Scientific Literature