NA

ID: ALA4522763

PubChem CID: 155543603

Max Phase: Preclinical

Molecular Formula: C44H62O8

Molecular Weight: 718.97

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCC(=O)Oc1cc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@H]3CCC(C)(C)O[C@]34OC2=O)ccc1O

Standard InChI: InChI=1S/C44H62O8/c1-12-13-14-15-35(46)49-33-24-29(18-21-32(33)45)37(47)36-38-43(26-31(20-17-28(4)5)42(10,11)50-38)25-30(19-16-27(2)3)41(8,9)34-22-23-40(6,7)52-44(34,43)51-39(36)48/h16-18,21,24,30-31,34,45H,12-15,19-20,22-23,25-26H2,1-11H3/t30-,31+,34-,43+,44-/m1/s1

Standard InChI Key: RCXVDODPGFCLGX-ZATLPSRRSA-N

Molfile:

 
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M  END

Associated Targets(Human)

HEL (6614 Activities)

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

K562 (73714 Activities)

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

HeLa (62764 Activities)

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

MCF7 (126967 Activities)

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

A549 (127892 Activities)

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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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 718.97	Molecular Weight (Monoisotopic): 718.4445	AlogP: 10.33	#Rotatable Bonds: 11
Polar Surface Area: 108.36	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.45	CX Basic pKa: ┄	CX LogP: 10.97	CX LogD: 10.93
Aromatic Rings: 1	Heavy Atoms: 52	QED Weighted: 0.06	Np Likeness Score: 1.53

References

1. Lin X, Tian D, Fu Y, Li Y, Huang L, Gu W, Song J, Li Y, Ben-David Y, Wen M, Yuan C, Hao X.. (2019) Synthesis of novel guttiferone E and xanthochymol derivatives with cytotoxicities by inducing cell apoptosis and arresting the cell cycle phase., 162 [PMID:30500683] [10.1016/j.ejmech.2018.11.046]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source