4:1A,6B.Heteratisane

PubChem CID: 441735

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Compound Synonyms	Heteratisine, NSC295654, 3328-84-5, 4:1A,6B.Heteratisane, ethyl-dihydroxy-methoxy-methyl-[?]one, (1S,2R,3S,6R,9S,10R,14R,17S,18R,19S)-12-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one, 8H-13,3,6a-Ethanylylidene-7,10-methanooxepino[3,4-i]-1-benzazocin-8-one, 1-ethyltetradecahydro-12a,14-dihydroxy-6-methoxy-3-methyl-, (3R,6S,6aS,7R,7aS,10S,12aS,13R,13aR,14S,15R)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	79.2
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13
Np Classifier Class	Terpenoid alkaloids
Deep Smiles	CO[C@H]CC[C@@][C@@H][C@@]6CNC6)CC)))[C@H][C@H]5O))[C@@][C@@H][C@H]6C[C@@H]CC7))OC6=O)))))))O))))))C
Heavy Atom Count	28.0
Classyfire Class	Quinolidines
Scaffold Graph Node Level	OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6
Isotope Atom Count	0.0
Molecular Complexity	730.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(1S,2R,3S,6R,9S,10R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	1.1
Gsk 4 400 Rule	True
Molecular Formula	C22H33NO5
Scaffold Graph Node Bond Level	O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6
Prediction Swissadme	1.0
Inchi Key	YPSAOPXJHSESSR-ATENDURSSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.9545454545454546
Logs	-3.381
Rotatable Bond Count	2.0
Logd	1.511
Synonyms	heteratisine
Esol Class	Poorly soluble
Functional Groups	CC(=O)OC, CN(C)C, CO, COC
Compound Name	4:1A,6B.Heteratisane
Prediction Hob Swissadme	0.0
Exact Mass	391.236
Formal Charge	0.0
Monoisotopic Mass	391.236
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	391.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.8220496
Inchi	InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17-,18?,20+,21-,22+/m1/s1
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C
Nring	7.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Pseudoalkaloids

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105. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:

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4:1A,6B.Heteratisane

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Phytochemical Properties

Associated Connections 105

Plant Connections 105