Dihydrocorynantheine

PubChem CID: 3039336

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Compound Synonyms	Dihydrocorynantheine, 50439-68-4, 18,19-Dihydrocorynantheine, Corynantheine, dihydro-, 3O2FX8N0QQ, methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, ( inverted exclamation markA)-Dihydrocorynantheine, (+)-dihydrocorynantheine, 4684-43-9, UNII-3O2FX8N0QQ, Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (16E)-, SCHEMBL2955741, CHEMBL4204335, CHEBI:70074, DIHYDROCORYNANTHEINE [MI], DTXSID801315111, HY-N12372, CS-0899477, Q27138412, YOHIMBINE HYDROCHLORIDE IMPURITY E [EP IMPURITY], (.ALPHA.E,2S,3R,12BS)-3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID METHYL ESTER, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BS)-, METHYL (2Z)-2-((2S,3R,12BS)-3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDROINDOLO(2,3-A)QUINOLIZIN-2-YL)-3-METHOXYPROP-2-ENOATE
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	54.6
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CC1C3CCCCC3CCC21
Np Classifier Class	Corynanthe type
Deep Smiles	CO/C=C[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6)))))))))))))))/C=O)OC
Heavy Atom Count	27.0
Classyfire Class	Corynanthean-type alkaloids
Scaffold Graph Node Level	C1CCC2C(C1)NC1C2CCN2CCCCC12
Isotope Atom Count	0.0
Molecular Complexity	578.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Xlogp	3.4
Gsk 4 400 Rule	True
Molecular Formula	C22H28N2O3
Scaffold Graph Node Bond Level	c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
Prediction Swissadme	1.0
Inchi Key	NMLUOJBSAYAYEM-XPOGPMDLSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.5
Logs	-4.096
Rotatable Bond Count	5.0
Logd	3.8
Synonyms	dihydrocorynantheine
Esol Class	Moderately soluble
Functional Groups	CN(C)C, CO/C=C(C)C(=O)OC, c[nH]c
Compound Name	Dihydrocorynantheine
Prediction Hob Swissadme	1.0
Exact Mass	368.21
Formal Charge	0.0
Monoisotopic Mass	368.21
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	368.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-4.208424066666668
Inchi	InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1
Smiles	CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
Nring	4.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Tryptophan alkaloids

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79. Outgoing r'ship FOUND_IN to/from Flemingia Macrophylla (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Garcinia Macrophylla (Plant) Rel Props:Reference:
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82. Outgoing r'ship FOUND_IN to/from Glycosmis Cochinchinensis (Plant) Rel Props:Reference:
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203. Outgoing r'ship FOUND_IN to/from Uncaria Quadrangularis (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Uncaria Scandens (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Uncaria Sessilifructus (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Uncaria Sterrophylla (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Uncaria Tomentosa (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Uncaria Veluntina (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Uvaria Macrophylla (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Vinca Pusilla (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Zingiber Purpureum (Plant) Rel Props:Reference:

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Dihydrocorynantheine

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Phytochemical Properties

Associated Connections 214

Plant Connections 214