Soladulcidine

PubChem CID: 255997

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Compound Synonyms	SOLADULCIDINE, 511-98-8, Megacarpidine, Soladulcidine tetraoside, Megacarpidin, Soladulcidin, Spirosolan-3-ol, (3b,5a,22a,25R)-, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol, NSC82181, SCHEMBL1746832, CHEMBL1976775, 5.alpha.-Solasodan-3.beta.-ol, CHEBI:169816, NSC-82181, AKOS030502015, FS65471, NCI60_041808, NS00094326, Spirosolan-3-ol,5.alpha.,22.alpha.,25R)-, Dihydrosolasodine tetroside, Megacarpidin tetroside
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	41.5
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2
Np Classifier Class	Steroidal alkaloids
Deep Smiles	C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C
Heavy Atom Count	30.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1
Classyfire Subclass	Steroidal alkaloids
Isotope Atom Count	0.0
Molecular Complexity	696.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	12.0
Iupac Name	(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	6.2
Gsk 4 400 Rule	False
Molecular Formula	C27H45NO2
Scaffold Graph Node Bond Level	C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1
Prediction Swissadme	0.0
Inchi Key	XYNPYHXGMWJBLV-MFRNJXNGSA-N
Silicos It Class	Moderately soluble
Fcsp3	1.0
Logs	-4.723
Rotatable Bond Count	0.0
Logd	4.911
Synonyms	soladulcidiine, soladulcidine
Esol Class	Poorly soluble
Functional Groups	CN[C@@](C)(C)OC, CO
Compound Name	Soladulcidine
Prediction Hob Swissadme	0.0
Exact Mass	415.345
Formal Charge	0.0
Monoisotopic Mass	415.345
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	415.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-6.329404400000001
Inchi	InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Smiles	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
Nring	6.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Pseudoalkaloids

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82. Outgoing r'ship FOUND_IN to/from Solanum Crinitum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Solanum Demissum (Plant) Rel Props:Reference:
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86. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
87. Outgoing r'ship FOUND_IN to/from Solanum Elaeagnifolium (Plant) Rel Props:Reference:
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174. Outgoing r'ship FOUND_IN to/from Uvaria Lucida (Plant) Rel Props:Reference:

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Soladulcidine

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Phytochemical Properties

Associated Connections 174

Plant Connections 174