Rauwolscine

PubChem CID: 643606

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Compound Synonyms	Rauwolscine, alpha-Yohimbine, 131-03-3, Corynanthidine, Isoyohimbine, Mesoyohimbine, meso-Yohimbine, .alpha.-Yohimbine, Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate, methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, T4LJ7LU45W, CHEMBL10347, DTXSID2045608, CHEBI:48562, 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester, NCGC00017260-05, methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate, 17-alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid methyl ester, yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)-, 20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester, [3H]rauwolscine, (1S,2S,4aS,13bS,14aS)-Methyl 2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate, methyl hydroxy[?]carboxylate, SR-01000075289, UNII-T4LJ7LU45W, EINECS 205-006-9, I+/--Yohimbin, Spectrum_001458, Prestwick0_000577, Prestwick1_000577, Prestwick2_000577, Prestwick3_000577, Spectrum2_000870, Spectrum3_001761, Spectrum4_000319, Spectrum5_001121, Rauwolscine (6CI,7CI), Rauwolscine, [3H]rauwolscine, Lopac0_001093, BSPBio_000394, BSPBio_003221, GTPL136, GTPL223, KBioGR_000938, KBioSS_001938, YOHIMBINE, .ALPHA.-, DivK1c_000414, SCHEMBL244514, SPBio_000919, SPBio_002613, BPBio1_000434, .ALPHA.-YOHIMBINE [MI], Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv., DTXCID0025608, KBio1_000414, KBio2_001938, KBio2_004506, KBio2_007074, KBio3_002721, NINDS_000414, Tox21_110811, BDBM50026636, -Yohimbine, Corynanthidine, Isoyohimbine, AKOS032948426, CCG-205170, SDCCGMLS-0066742.P001, SDCCGSBI-0051063.P003, IDI1_000414, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI), .ALPHA.-YOHIMBINE [EP IMPURITY], NCGC00017260-06, CAS-131-03-3, DA-57353, FS-10296, FY145483, HY-12710, AB00514662, NS00079316, AE-508/21131018, AE-508/21131039, Q7296272, SR-01000075289-6, SR-01000075289-7, SR-01000075289-8, BRD-K77474816-003-04-2, BRD-K77474816-003-05-9, BRD-K77474816-003-09-1, BRD-K77474816-003-13-3, YOHIMBINE HYDROCHLORIDE IMPURITY B [EP IMPURITY], METHYL 17.ALPHA.-HYDROXY-20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE, 20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI), Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-beta,17-alpha,20-alpha)-, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (17alpha,20alpha)-, 112350-93-3, YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-, METHYL ESTER, (16.BETA.,17.ALPHA.,20.ALPHA.)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	65.6
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Np Classifier Class	Yohimbine-like alkaloids
Deep Smiles	COC=O)[C@@H][C@@H]O)CC[C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6
Heavy Atom Count	26.0
Classyfire Class	Yohimbine alkaloids
Scaffold Graph Node Level	C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1
Isotope Atom Count	0.0
Molecular Complexity	555.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Uniprot Id	P22909, P43140, P35368, P18089, P25100, P23944, Q01337, Q28838, P29276, P35348, Q9NY46, P08913, P18825, P22002, P18130, P31652, P08908, n.a., P39748, P49798, O42275, P81908, P0DTD1, P10275
Iupac Name	methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Target Id	NPT221, NPT1789, NPT1788, NPT222, NPT223, NPT224
Xlogp	2.9
Gsk 4 400 Rule	True
Molecular Formula	C21H26N2O3
Scaffold Graph Node Bond Level	c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3
Prediction Swissadme	1.0
Inchi Key	BLGXFZZNTVWLAY-DIRVCLHFSA-N
Silicos It Class	Soluble
Fcsp3	0.5714285714285714
Logs	-2.77
Rotatable Bond Count	2.0
Logd	2.762
Synonyms	alpha yohimbine (rauwolscine), alpha-yohimbine, rauwolscine, rauwolscine (alpha-yohimbine), α-yohimbine, α-yohimbine (rauwolsine), α-yohimbine(rauwolscine)
Esol Class	Moderately soluble
Functional Groups	CN(C)C, CO, COC(C)=O, c[nH]c
Compound Name	Rauwolscine
Prediction Hob Swissadme	1.0
Exact Mass	354.194
Formal Charge	0.0
Monoisotopic Mass	354.194
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	354.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Inchi	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
Smiles	COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tryptophan alkaloids

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Phytochemical Properties

Associated Connections 115

Plant Connections 115