ID: ALA4637506

Max Phase: Preclinical

Molecular Formula: C38H44O11

Molecular Weight: 676.76

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C

Standard InChI:  InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36-,37+,38+/m1/s1

Standard InChI Key:  HIBFBUSEUDRQMX-LQZXWEGRSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 676.76

Molecular Weight (Monoisotopic): 676.2884

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 162.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.81

CX Basic pKa:

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.25

Np Likeness Score: 2.24

References

1. Nwet Win N, Hardianti B, Kasahara S, Ngwe H, Hayakawa Y, Morita H..  (2020)  Anti-inflammatory activities of isopimara-8(14),-15-diene diterpenoids and mode of action of kaempulchraols P and Q from Kaempferia pulchra rhizomes.,  30  (2): [PMID:31836445] [10.1016/j.bmcl.2019.126841]

Source

Source(1):

• Scientific Literature