(+/-)-7,4',7'',3''',4'''-penta-O-methylmorelloflavone

Names and Identifiers

Canonical SMILES: COc1ccc(C2Oc3cc(OC)cc(O)c3C(=O)C2c2c(OC)cc(O)c3c(=O)cc(-c4ccc(OC)c(OC)c4)oc23)cc1

Standard InChI: InChI=1S/C35H30O11/c1-40-19-9-6-17(7-10-19)34-32(33(39)30-21(36)13-20(41-2)14-28(30)46-34)31-27(44-5)16-23(38)29-22(37)15-25(45-35(29)31)18-8-11-24(42-3)26(12-18)43-4/h6-16,32,34,36,38H,1-5H3

Standard InChI Key: BZEKKSSYFMPCCF-UHFFFAOYSA-N

Molfile:

 
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Alternative Forms

Parent:

ALA4441556
---

Associated Targets(Human)

PRSS1 Tclin Trypsin (2137 Activities)

Discover Target: PRSS1

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

Associated Targets(non-human)

Papain (844 Activities)

Explore this target

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

Cruzipain (33337 Activities)

Explore this target

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

Molecule Features

Natural Product: Yes	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

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: 626.61	Molecular Weight (Monoisotopic): 626.1788	AlogP: 6.01	#Rotatable Bonds: 8
Polar Surface Area: 143.12	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.31	CX Basic pKa: ┄	CX LogP: 5.67	CX LogD: 5.31
Aromatic Rings: 5	Heavy Atoms: 46	QED Weighted: 0.21	Np Likeness Score: 1.26

References

1. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD.. (2019) Potential Anticancer Agents Characterized from Selected Tropical Plants., 82 (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018]

Source

Source(1):

Scientific Literature