Lumi-4alpha-Phorbol 12,13-didecanoate

ID: ALA504955

PubChem CID: 44591498

Max Phase: Preclinical

Molecular Formula: C40H64O7

Molecular Weight: 656.94

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C4C([C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC)C1(CO)C[C@H]3C(=O)C41C

Standard InChI: InChI=1S/C40H64O7/c1-7-9-11-13-15-17-19-21-27(42)46-35-25(3)39(45)29-26-23-38(24-41)31(30(29)37(38,6)34(26)44)32(39)33-36(4,5)40(33,35)47-28(43)22-20-18-16-14-12-10-8-2/h25-26,29-33,35,41,45H,7-24H2,1-6H3/t25-,26-,29+,30?,31?,32+,33-,35-,37?,38?,39+,40-/m1/s1

Standard InChI Key: CRKYLQFXMOPIAZ-WPWJYHCZSA-N

Molfile:

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M  END

Associated Targets(Human)

HEK293 (82097 Activities)

Explore this target

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

TRPV2 Tchem Transient receptor potential cation channel subfamily V member 2 (25 Activities)

Discover Target: TRPV2

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

TRPV3 Tchem Transient receptor potential cation channel subfamily V member 3 (542 Activities)

Discover Target: TRPV3

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

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: 656.94	Molecular Weight (Monoisotopic): 656.4652	AlogP: 7.58	#Rotatable Bonds: 19
Polar Surface Area: 110.13	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 14.00	CX Basic pKa: ┄	CX LogP: 7.87	CX LogD: 7.87
Aromatic Rings: ┄	Heavy Atoms: 47	QED Weighted: 0.11	Np Likeness Score: 1.65

References

1. Klausen TK, Pagani A, Minassi A, Ech-Chahad A, Prenen J, Owsianik G, Hoffmann EK, Pedersen SF, Appendino G, Nilius B.. (2009) Modulation of the transient receptor potential vanilloid channel TRPV4 by 4alpha-phorbol esters: a structure-activity study., 52 (9): [PMID:19361196] [10.1021/jm9001007]

Lumi-4alpha-Phorbol 12,13-didecanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source