12-O-tiglyl-13-O-(4Z)-decenoyl-7-oxo-6,7-dihydrophorbol-5-ene

ID: ALA5201528

Chembl Id: CHEMBL5201528

PubChem CID: 168290477

Max Phase: Preclinical

Molecular Formula: C35H48O9

Molecular Weight: 612.76

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C(=O)C(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CC/C=C\CCCCC

Standard InChI:  InChI=1S/C35H48O9/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/h9,13-14,17-18,22,24,26,28,30,36,41-42H,8,10-12,15-16,19H2,1-7H3/b14-13-,20-9+/t22-,24-,26+,28-,30-,33-,34+,35-/m1/s1

Standard InChI Key:  LMPYJGSTISXWRJ-XEWZUCQDSA-N

Alternative Forms

1. Parent:

   

   ALA5201528

   ---

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

Calculated Properties

Molecular Weight: 612.76

Molecular Weight (Monoisotopic): 612.3298

AlogP: 4.09

#Rotatable Bonds: 11

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: 5.15

CX LogD: 5.15

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: 2.91

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