(1R,2S,3R,4R,5'S,6S,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]-3,16-diol

PubChem CID: 102093832

Connections displayed (default: 10).

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Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	61.7
Hydrogen Bond Donor Count	3.0
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][C@H]5O))[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C
Heavy Atom Count	31.0
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	729.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(1R,2S,3R,4R,5'S,6S,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]-3,16-diol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	5.2
Gsk 4 400 Rule	False
Molecular Formula	C27H45NO3
Scaffold Graph Node Bond Level	C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1
Prediction Swissadme	0.0
Inchi Key	FBBNBCYJERUAGT-VXGMPZRRSA-N
Silicos It Class	Soluble
Fcsp3	1.0
Logs	-4.872
Rotatable Bond Count	0.0
Logd	4.666
Synonyms	15alpha-hydroxytomatidine
Esol Class	Moderately soluble
Functional Groups	CN[C@](C)(C)OC, CO
Compound Name	(1R,2S,3R,4R,5'S,6S,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]-3,16-diol
Prediction Hob Swissadme	0.0
Exact Mass	431.34
Formal Charge	0.0
Monoisotopic Mass	431.34
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	431.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-5.817447800000002
Inchi	InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1
Smiles	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)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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24. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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48. Outgoing r'ship FOUND_IN to/from Solanum Olgae (Plant) Rel Props:Reference:
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50. Outgoing r'ship FOUND_IN to/from Solanum Pseudocapsicum (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Solanum Pseudopersicum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Solanum Pubescens (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Solanum Racemigerum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Solanum Sarmentosum (Plant) Rel Props:Reference:
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57. Outgoing r'ship FOUND_IN to/from Solanum Seaforthianum (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Solanum Sisymbrifolium (Plant) Rel Props:Reference:
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60. Outgoing r'ship FOUND_IN to/from Solanum Sodomaeum (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Solanum Sodomeum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Solanum Spirale (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Solanum Stramoniifolium (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Solanum Surattense (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Solanum Toxicarum (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Solanum Transcaucasicum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Solanum Trilobatum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Solanum Tripartitum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Solanum Verbascifolium (Plant) Rel Props:Reference:
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75. Outgoing r'ship FOUND_IN to/from Solanum Villosum (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Solanum Violaceum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Solanum Virginianum (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Solanum Virginiatum (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Solanum Wrightii (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Solanum Xanthocarpum (Plant) Rel Props:Reference:

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(1R,2S,3R,4R,5'S,6S,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]-3,16-diol

Graph

Phytochemical Properties

Associated Connections 80

Plant Connections 80