ID: ALA480488

Max Phase: Preclinical

Molecular Formula: C27H38O4

Molecular Weight: 426.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H]2[C@]3(C)C[C@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O

Standard InChI:  InChI=1S/C27H38O4/c1-15(2)12-19-14-27(7)22-9-8-16(3)21(26(22,6)11-10-23(27)31-19)13-20-24(28)17(4)18(5)30-25(20)29/h12,19,21-23,28H,3,8-11,13-14H2,1-2,4-7H3/t19-,21+,22+,23-,26+,27-/m0/s1

Standard InChI Key:  SXNPXUJAUIINIU-ZZJUZBICSA-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: 426.60

Molecular Weight (Monoisotopic): 426.2770

AlogP: 6.02

#Rotatable Bonds: 3

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.66

CX Basic pKa:

CX LogP: 5.42

CX LogD: 5.23

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: 2.61

References

1. Strobel G, Daisy B, Castillo U, Harper J..  (2004)  Natural products from endophytic microorganisms.,  67  (2): [PMID:14987067] [10.1021/np030397v]

2. Lin R, Kim H, Hong J, Li QJ..  (2014)  Biological evaluation of subglutinol a as a novel immunosuppressive agent for inflammation intervention.,  5  (5): [PMID:24900866] [10.1021/ml4004809]

Source

Source(1):

• Scientific Literature