(-)-Cycleapeltine

PubChem CID: 3084718

Connections displayed (default: 10).

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Compound Synonyms	(-)-Cycleapeltine, 38849-80-8, Cycleapeltin, Cycleapeltine, Faralaotrine, CHEMBL507220, DTXSID701098570, Oxyacanthan-7-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, (1'alpha)-, 2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido[2a(2),3a(2):17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-9,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aS)-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	72.9
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43
Np Classifier Class	Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles	COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6O))OC))))))))))))C
Heavy Atom Count	45.0
Scaffold Graph Node Level	C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31
Isotope Atom Count	0.0
Molecular Complexity	963.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Uniprot Id	n.a.
Iupac Name	(1S,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lignans, neolignans and related compounds
Xlogp	6.3
Gsk 4 400 Rule	False
Molecular Formula	C37H40N2O6
Scaffold Graph Node Bond Level	c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3
Prediction Swissadme	0.0
Inchi Key	YJRWQNIRFXVBRB-VMPREFPWSA-N
Silicos It Class	Insoluble
Fcsp3	0.3513513513513513
Logs	-5.343
Rotatable Bond Count	3.0
Logd	3.971
Synonyms	cycleapeltine
Esol Class	Poorly soluble
Functional Groups	CN(C)C, cO, cOC, cOc
Compound Name	(-)-Cycleapeltine
Prediction Hob Swissadme	0.0
Exact Mass	608.289
Formal Charge	0.0
Monoisotopic Mass	608.289
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	608.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-7.805023666666668
Inchi	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Smiles	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
Nring	8.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Tyrosine alkaloids

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23. Outgoing r'ship FOUND_IN to/from Cyclea Arnotii (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Cyclea Burmanni (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Cyclea Fissicalyx (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Cyclea Peltata (Plant) Rel Props:Source_db:npass_chem_all
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80. Outgoing r'ship FOUND_IN to/from Solanum Kurzii (Plant) Rel Props:Reference:
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91. Outgoing r'ship FOUND_IN to/from Solanum Olgae (Plant) Rel Props:Reference:
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93. Outgoing r'ship FOUND_IN to/from Solanum Pseudocapsicum (Plant) Rel Props:Reference:
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125. Outgoing r'ship FOUND_IN to/from Thermopsis Barbata (Plant) Rel Props:Reference:

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(-)-Cycleapeltine

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Phytochemical Properties

Associated Connections 125

Plant Connections 125