(2S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

PubChem CID: 44575750

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL528546
Topological Polar Surface Area	174.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	37.0
Isotope Atom Count	0.0
Molecular Complexity	871.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	(2S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Prediction Hob	0.0
Xlogp	-2.0
Molecular Formula	C26H32N2O9
Prediction Swissadme	0.0
Inchi Key	CMMIVMFGFIBAGC-IEUFSHIYSA-N
Fcsp3	0.5
Logs	-1.986
Rotatable Bond Count	7.0
Logd	0.482
Compound Name	(2S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Prediction Hob Swissadme	0.0
Exact Mass	516.211
Formal Charge	0.0
Monoisotopic Mass	516.211
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	516.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Esol	-1.4942914000000016
Inchi	InChI=1S/C26H32N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-6,11-12,15,18-19,21-23,25-32H,1,7-10H2,(H,33,34)/t12?,15?,18-,19+,21+,22-,23+,25-,26-/m0/s1
Smiles	C=CC1[C@@H](OC=C(C1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring	5.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients

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