JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA443976

2-(16-(hydroxymethyl)-4,8,12,20,24,28-hexamethylnonacosa-3,7,11,15,19,23,27-heptaenyl)-2-methyl-2H-chromen-6-ol

ID: ALA443976

Chembl Id: CHEMBL443976

PubChem CID: 10532461

Max Phase: Preclinical

Molecular Formula: C46H68O3

Molecular Weight: 669.05

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1(C)C=Cc2cc(O)ccc2O1)CO

Standard InChI: InChI=1S/C46H68O3/c1-36(2)16-9-17-37(3)18-10-21-39(5)24-13-27-42(35-47)28-14-25-40(6)22-11-19-38(4)20-12-23-41(7)26-15-32-46(8)33-31-43-34-44(48)29-30-45(43)49-46/h16,18,20,22,24,26,28-31,33-34,47-48H,9-15,17,19,21,23,25,27,32,35H2,1-8H3/b37-18+,38-20+,39-24+,40-22+,41-26+,42-28-

Standard InChI Key: DVYDHWODNGHONW-AEEUUECXSA-N

Alternative Forms

Parent:

ALA443976
2-[(3E,7E,11E,15Z,19E,23E)-16-(hydroxymethyl)-4,8,12,20,24,28-hexamethylnonacosa-3,7,11,15,19,23,27-heptaenyl]-2-methylchromen-6-ol

Associated Targets(non-human)

Gambusia affinis (76 Activities)

Explore this target

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

Artemia salina (1320 Activities)

Explore this target

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

Bacillus subtilis (32866 Activities)

Explore this target

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

Micrococcus luteus (7463 Activities)

Explore this target

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

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 669.05	Molecular Weight (Monoisotopic): 668.5168	AlogP: 13.63	#Rotatable Bonds: 22
Polar Surface Area: 49.69	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.84	CX Basic pKa: ┄	CX LogP: 12.99	CX LogD: 12.98
Aromatic Rings: 1	Heavy Atoms: 49	QED Weighted: 0.12	Np Likeness Score: 1.77

References

1. de Rosa S, Crispino A, de Giulio A, Iodice C, Milone A. (1995) Sulfated Polyprenylhydroquinones from the Sponge Ircinia spinosula, 58 (9): [10.1021/np50123a018]

Source

Source(1):

Scientific Literature