NA

ID: ALA4516962

PubChem CID: 155540418

Max Phase: Preclinical

Molecular Formula: C50H72O9

Molecular Weight: 817.12

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)Oc1ccc(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)cc1OC(=O)CCCCC

Standard InChI: InChI=1S/C50H72O9/c1-13-15-17-19-40(51)55-37-26-23-34(29-38(37)56-41(52)20-18-16-14-2)43(53)42-44-49(31-36(25-22-33(5)6)48(11,12)57-44)30-35(24-21-32(3)4)47(9,10)39-27-28-46(7,8)59-50(39,49)58-45(42)54/h21-23,26,29,35-36,39H,13-20,24-25,27-28,30-31H2,1-12H3/t35-,36+,39-,49+,50-/m1/s1

Standard InChI Key: LZGPGSSAFXZBCL-ZVKTVPLHSA-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: 817.12	Molecular Weight (Monoisotopic): 816.5176	AlogP: 12.11	#Rotatable Bonds: 16
Polar Surface Area: 114.43	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 12.26	CX LogD: 12.26
Aromatic Rings: 1	Heavy Atoms: 59	QED Weighted: 0.04	Np Likeness Score: 1.24

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