(1S,3S,9R,11R)-7-(3,4-Bis-benzyloxy-benzoyl)-4,4,10,10-tetramethyl-3,9,11-tris-(3-methyl-but-2-enyl)-5-oxa-tricyclo[7.3.1.0(1,6)]tridec-6-ene-8,13-dione

ID: ALA4526517

PubChem CID: 155544212

Max Phase: Preclinical

Molecular Formula: C52H62O6

Molecular Weight: 783.06

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)=C2OC1(C)C)C3=O

Standard InChI: InChI=1S/C52H62O6/c1-34(2)21-24-40-30-51-31-41(25-22-35(3)4)50(9,10)58-47(51)44(46(54)52(48(51)55,49(40,7)8)28-27-36(5)6)45(53)39-23-26-42(56-32-37-17-13-11-14-18-37)43(29-39)57-33-38-19-15-12-16-20-38/h11-23,26-27,29,40-41H,24-25,28,30-33H2,1-10H3/t40-,41+,51+,52+/m1/s1

Standard InChI Key: MWJAQGNQNOIWHW-HXLDEFLNSA-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: 783.06	Molecular Weight (Monoisotopic): 782.4546	AlogP: 12.34	#Rotatable Bonds: 14
Polar Surface Area: 78.90	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 12.47	CX LogD: 12.47
Aromatic Rings: 3	Heavy Atoms: 58	QED Weighted: 0.07	Np Likeness Score: 1.38

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]

(1S,3S,9R,11R)-7-(3,4-Bis-benzyloxy-benzoyl)-4,4,10,10-tetramethyl-3,9,11-tris-(3-methyl-but-2-enyl)-5-oxa-tricyclo[7.3.1.0(1,6)]tridec-6-ene-8,13-dione

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source