19-epi-3-Isoajmalicine

PubChem CID: 179461

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Compound Synonyms	19-epi-3-Isoajmalicine, 25532-46-1, DTXSID60180231, methyl (1R,15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, methyl (1R,15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, SCHEMBL17088324, DTXCID70102722
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	C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Np Classifier Class	Corynanthe type, Yohimbine-like alkaloids
Deep Smiles	COC=O)C=CO[C@@H][C@@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C
Heavy Atom Count	26.0
Classyfire Class	Yohimbine alkaloids
Scaffold Graph Node Level	C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12
Isotope Atom Count	0.0
Molecular Complexity	606.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	methyl (1R,15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Xlogp	2.7
Gsk 4 400 Rule	True
Molecular Formula	C21H24N2O3
Scaffold Graph Node Bond Level	C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1
Prediction Swissadme	1.0
Inchi Key	GRTOGORTSDXSFK-BMHLXIAXSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.4761904761904761
Logs	-3.388
Rotatable Bond Count	2.0
Logd	3.683
Synonyms	19-epi-3-isoajmalicine
Esol Class	Soluble
Functional Groups	CN(C)C, COC(=O)C(C)=COC, c[nH]c
Compound Name	19-epi-3-Isoajmalicine
Prediction Hob Swissadme	1.0
Exact Mass	352.179
Formal Charge	0.0
Monoisotopic Mass	352.179
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	352.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.8817446461538467
Inchi	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19-/m1/s1
Smiles	C[C@@H]1[C@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
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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5. Outgoing r'ship FOUND_IN to/from Artemisia Arborescens (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075
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10. Outgoing r'ship FOUND_IN to/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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13. Outgoing r'ship FOUND_IN to/from Crotalaria Quinquefolia (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Erythrina Arborescens (Plant) Rel Props:Reference:
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21. Outgoing r'ship FOUND_IN to/from Hydrangea Arborescens (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Jasminum Arborescens (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Klasea Sogdiana (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Launaea Arborescens (Plant) Rel Props:Reference:
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28. Outgoing r'ship FOUND_IN to/from Maianthemum Purpureum (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Mascarenhasia Arborescens (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Maytenus Ilicifolia (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Merremia Quinquefolia (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Monostroma Fuscum (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
34. Outgoing r'ship FOUND_IN to/from Petalostemon Purpureum (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Phonus Arborescens (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Proustia Ilicifolia (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Psorothamnus Arborescens (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Sambucus Williamsii (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Skimmia Arborescens (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Zingiber Purpureum (Plant) Rel Props:Reference:

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19-epi-3-Isoajmalicine

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Phytochemical Properties

Associated Connections 42

Plant Connections 42