GLYCEOLLIN III

ID: ALA2229450

Max Phase: Preclinical

Molecular Formula: C20H18O5

Molecular Weight: 338.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31

Standard InChI: InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1

Standard InChI Key: MIYTVBARXCVVHZ-RYGJVYDSSA-N

Associated Targets(non-human)

Phytophthora capsici 336 Activities

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

Fusarium oxysporum 3998 Activities

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

Botrytis cinerea 4183 Activities

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

Sclerotinia sclerotiorum 877 Activities

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

Mus musculus 284745 Activities

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

Natural Product: Yes	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

Natural Product: Yes

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

Properties

Molecular Weight: 338.36	Molecular Weight (Monoisotopic): 338.1154	AlogP: 2.99	#Rotatable Bonds: 1
Polar Surface Area: 68.15	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.40	CX Basic pKa:	CX LogP: 2.93	CX LogD: 2.92
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.78	Np Likeness Score: 2.44

References

1. Kim HJ, Suh HJ, Lee CH, Kim JH, Kang SC, Park S, Kim JS.. (2010) Antifungal activity of glyceollins isolated from soybean elicited with Aspergillus sojae., 58 (17): [PMID:20666365] [10.1021/jf101694t]
2. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R.. (2017) Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties., 128 [PMID:28189086] [10.1016/j.ejmech.2017.01.023]