ID: ALA5203763

Max Phase: Preclinical

Molecular Formula: C35H54O9

Molecular Weight: 618.81

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)O

Standard InChI:  InChI=1S/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(37)43-30-23(3)34(42)25(28-32(4,5)35(28,30)44-31(39)40)19-24(21-36)20-33(41)26(34)18-22(2)29(33)38/h18-19,23,25-26,28,30,36,41-42H,6-17,20-21H2,1-5H3,(H,39,40)/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1

Standard InChI Key:  CTEYLSWOKZBUPZ-SAEYGTMWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 618.81

Molecular Weight (Monoisotopic): 618.3768

AlogP: 5.88

#Rotatable Bonds: 15

Polar Surface Area: 150.59

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.32

CX Basic pKa:

CX LogP: 6.17

CX LogD: 5.06

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 2.30

References

1. Chianese G, Amin HIM, Maioli C, Reddell P, Parsons P, Cullen J, Johns J, Handoko H, Boyle G, Appendino G, Taglialatela-Scafati O, Gaeta S..  (2022)  Cryptic Epoxytiglianes from the Kernels of the Blushwood Tree (Fontainea picrosperma).,  85  (8.0): [PMID:35973043] [10.1021/acs.jnatprod.2c00226]

Source

Source(1):

• Scientific Literature