Wilforgine

ID: ALA4215877

Cas Number: 37239-47-7

PubChem CID: 3002220

Max Phase: Preclinical

Molecular Formula: C41H47NO19

Molecular Weight: 857.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O

Standard InChI: InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1

Standard InChI Key: QFIYSPKZWOALMZ-IAVRGAQESA-N

Molfile:

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M  END

Associated Targets(Human)

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

Discover Target: CYP2E1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated Properties

Molecular Weight: 857.81	Molecular Weight (Monoisotopic): 857.2742	AlogP: 1.75	#Rotatable Bonds: 8
Polar Surface Area: 265.89	Molecular Species: NEUTRAL	HBA: 20	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.74	CX Basic pKa: 3.72	CX LogP: 0.85	CX LogD: 0.85
Aromatic Rings: 2	Heavy Atoms: 61	QED Weighted: 0.29	Np Likeness Score: 1.77

Wilforgine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source