ID: ALA1669123

Max Phase: Preclinical

Molecular Formula: C30H52O3

Molecular Weight: 460.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1

Standard InChI Key:  PYXFVCFISTUSOO-VUFVRDRTSA-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: 460.74

Molecular Weight (Monoisotopic): 460.3916

AlogP: 6.50

#Rotatable Bonds: 4

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 3.15

References

1. Kwon BM, Kim MK, Baek NI, Kim DS, Park JD, Kim YK, Lee HK, Kim SI..  (1999)  Acyl-CoA: cholesterol acyltransferase inhibitory activity of ginseng sapogenins, produced from the ginseng saponins.,  9  (10): [PMID:10360739] [10.1016/s0960-894x(99)00208-5]

2. Ma LY, Zhou QL, Yang XW..  (2015)  New SIRT1 activator from alkaline hydrolysate of total saponins in the stems-leaves of Panax ginseng.,  25  (22): [PMID:26420067] [10.1016/j.bmcl.2015.09.039]

3. Cheng Y,Li R,Lin Z,Chen F,Dai J,Zhu Z,Chen L,Zhao Y.  (2020)  Structure-activity relationship analysis of dammarane-type natural products as muscle-type creatine kinase activators.,  30  (17.0): [PMID:32738969] [10.1016/j.bmcl.2020.127364]

Source

Source(1):

• Scientific Literature