Standard InChI: InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3
Standard InChI Key: QNLGNISMYMFVHP-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
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SW480 6023 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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PANC-1 6144 Activities
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MIA PaCa-2 5949 Activities
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PSN1 345 Activities
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Associated Targets(non-human)
MDCK 10148 Activities
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Mus musculus 284745 Activities
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Molecule Features
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
Drug Indications
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Properties
Molecular Weight: 422.48
Molecular Weight (Monoisotopic): 422.1729
AlogP: 5.30
#Rotatable Bonds: 5
Polar Surface Area: 111.13
Molecular Species: ACID
HBA: 6
HBD: 4
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 6.36
CX Basic pKa:
CX LogP: 6.23
CX LogD: 5.06
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.33
Np Likeness Score: 1.81
References
1.Ji S, Li Z, Song W, Wang Y, Liang W, Li K, Tang S, Wang Q, Qiao X, Zhou D, Yu S, Ye M.. (2016) Bioactive Constituents of Glycyrrhiza uralensis (Licorice): Discovery of the Effective Components of a Traditional Herbal Medicine., 79 (2):[PMID:26841168][10.1021/acs.jnatprod.5b00877]
2.Kuang Y, Li B, Fan J, Qiao X, Ye M.. (2018) Antitussive and expectorant activities of licorice and its major compounds., 26 (1):[PMID:29224994][10.1016/j.bmc.2017.11.046]
3.Fan JR, Kuang Y, Dong ZY, Yi Y, Zhou YX, Li B, Qiao X, Ye M.. (2020) Prenylated Phenolic Compounds from the Aerial Parts of Glycyrrhiza uralensis as PTP1B and α-Glucosidase Inhibitors., 83 (4):[PMID:32196343][10.1021/acs.jnatprod.9b00262]
4.Sun S, Dibwe DF, Kim MJ, Omar AM, Phan ND, Fujino H, Pongterdsak N, Chaithatwatthana K, Phrutivorapongkul A, Awale S.. (2021) A new anti-austerity agent, 4'-O-methylgrynullarin from Derris scandens induces PANC-1 human pancreatic cancer cell death under nutrition starvation via inhibition of Akt/mTOR pathway., 40 [PMID:33753259][10.1016/j.bmcl.2021.127967]
