methyl 18-[6-(2-{2-[4,5-dihydroxy-3-(3,4,5-trihydroxytetrahydro-2H-2-pyranyloxy)tetrahydro-2H-2-pyranyl]ethoxy}ethyl)-3,4,5-trihydroxytetrahydro-2H-2-pyranyloxy]-4-hydroxy-1,2,8,8,15,19,19-heptamethylpentacyclo[12.8.0.02,11.05,10.015,20]

ID: ALA168713

PubChem CID: 44380379

Max Phase: Preclinical

Molecular Formula: C50H82O17

Molecular Weight: 955.19

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)C12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(OC5OC(CCOCCC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C(O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O

Standard InChI: InChI=1S/C50H82O17/c1-45(2)17-18-50(44(60)61-8)26(21-45)25-9-10-32-47(5)15-12-34(46(3,4)31(47)11-16-48(32,6)49(25,7)22-33(50)53)66-43-40(59)38(57)37(56)29(65-43)13-19-62-20-14-30-41(36(55)28(52)23-63-30)67-42-39(58)35(54)27(51)24-64-42/h9,26-43,51-59H,10-24H2,1-8H3/t26?,27?,28?,29?,30?,31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,47+,48-,49-,50?/m1/s1

Standard InChI Key: DKASJCNVBZBPCQ-QLJVQHEWSA-N

Molfile:

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M  END

Natural Product: No	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

Natural Product: No

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

Calculated Properties

Molecular Weight: 955.19	Molecular Weight (Monoisotopic): 954.5552	AlogP: 1.87	#Rotatable Bonds: 11
Polar Surface Area: 263.75	Molecular Species: NEUTRAL	HBA: 17	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.89	CX Basic pKa: ┄	CX LogP: 1.31	CX LogD: 1.31
Aromatic Rings: ┄	Heavy Atoms: 67	QED Weighted: 0.06	Np Likeness Score: 2.49

References

1. Haruna M, Tanaka M, Sugimoto T, Kojima R, Suzuki Y, Konoshima T, Kozuka M, Ito K. (1995) Alteration of Na+ permeability in human erythrocytes as studied by 23Na-NMR and inhibition of the kidney Na+,K+-ATPase activities with saponins: Interaction of Gleditsia saponins with human erythrocyte membranes, 5 (8): [10.1016/0960-894X(95)00121-9]

methyl 18-[6-(2-{2-[4,5-dihydroxy-3-(3,4,5-trihydroxytetrahydro-2H-2-pyranyloxy)tetrahydro-2H-2-pyranyl]ethoxy}ethyl)-3,4,5-trihydroxytetrahydro-2H-2-pyranyloxy]-4-hydroxy-1,2,8,8,15,19,19-heptamethylpentacyclo[12.8.0.02,11.05,10.015,20]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source