ID: ALA5174471

Max Phase: Preclinical

Molecular Formula: C35H50O9

Molecular Weight: 614.78

Representations

Canonical SMILES:  CCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C

Standard InChI:  InChI=1S/C35H50O9/c1-8-10-11-12-13-14-15-16-25(37)44-35-28(32(35,6)7)26-27(38)23(19-36)18-33(41)24(17-21(4)29(33)39)34(26,42)22(5)30(35)43-31(40)20(3)9-2/h13-14,17-18,20,22,24,26,28,30,36,41-42H,8-12,15-16,19H2,1-7H3/b14-13-/t20-,22+,24+,26-,28+,30+,33+,34-,35+/m0/s1

Standard InChI Key:  JXRHQRCPZQCZSZ-ASGOHMCFSA-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: 614.78

Molecular Weight (Monoisotopic): 614.3455

AlogP: 4.17

#Rotatable Bonds: 12

Polar Surface Area: 147.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: 2.70

References

1. Jiang ZY, Feng JE, Duan LK, Liu CJ, Li XF, Huang CQ, Shi SL, Wang RR, Zuo AX, He HP..  (2022)  Tigliane Diterpenoids with Larvicidal, Antifungal, and α-Glucosidase Inhibitory Activities from Croton damayeshu.,  85  (2.0): [PMID:35080403] [10.1021/acs.jnatprod.1c00977]

Source

Source(1):

• Scientific Literature