3-(P-Coumaroyl)Ursolic Acid

PubChem CID: 24203733

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Compound Synonyms	3-(p-coumaroyl)ursolic acid, CHEMBL463917, 50627-73-1, (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, DTXSID40639813, BDBM50242135, NSC729212, NSC-729212, trans-3-O-p-hydroxycinnamoyl ursolic acid, Ursolic acid (trans-3-O-hydroxycinnamoyl-), (3beta)-3-{[(2E)-3-(4-Hydroxyphenyl)prop-2-enoyl]oxy}urs-12-en-28-oic acid
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	44.0
Isotope Atom Count	0.0
Molecular Complexity	1210.0
Database Name	cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Uniprot Id	P06746
Iupac Name	(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Prediction Hob	0.0
Xlogp	9.6
Molecular Formula	C39H54O5
Prediction Swissadme	0.0
Inchi Key	ZOXDAGKKDOEJBW-YVZDRRNJSA-N
Fcsp3	0.6923076923076923
Logs	-4.952
Rotatable Bond Count	5.0
Logd	5.898
Compound Name	3-(P-Coumaroyl)Ursolic Acid
Prediction Hob Swissadme	0.0
Exact Mass	602.397
Formal Charge	0.0
Monoisotopic Mass	602.397
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	602.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	1.0
Esol	-9.421866690909093
Inchi	InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1
Smiles	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Nring	6.0
Defined Bond Stereocenter Count	1.0

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97. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
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99. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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3-(P-Coumaroyl)Ursolic Acid

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Phytochemical Properties

Associated Connections 100

Plant Connections 100