(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

PubChem CID: 44584640

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL464486, DTXSID401113315, 144604-16-0, (2I+/-,3I(2))-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxyurs-12-en-28-oic acid
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	145.0
Hydrogen Bond Donor Count	5.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class	Ursane and Taraxastane triterpenoids
Deep Smiles	O=CO[C@H][C@H]O)C[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C)))))C))))))/C=C/cccccc6)O))O
Heavy Atom Count	47.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1340.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	6.9
Gsk 4 400 Rule	False
Molecular Formula	C39H54O8
Scaffold Graph Node Bond Level	O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1
Prediction Swissadme	0.0
Inchi Key	MFPIVTNHMCQSEM-NEXBUHEBSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.6923076923076923
Logs	-3.912
Rotatable Bond Count	5.0
Logd	4.565
Synonyms	3-o-trans-caffeoyltormentic acid, 3-o-trans-caffeoyltormentic-acid
Esol Class	Poorly soluble
Functional Groups	CC(=O)O, CC=C(C)C, CO, c/C=C/C(=O)OC, cO
Compound Name	(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme	0.0
Exact Mass	650.382
Formal Charge	0.0
Monoisotopic Mass	650.382
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	650.8
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	False
Esol	-7.993056685106385
Inchi	InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+/t22-,27-,28+,29-,31-,32+,35+,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(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Nring	6.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	1.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

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66. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
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81. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
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89. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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Phytochemical Properties

Associated Connections 90

Plant Connections 90