ITCMDBv1
IngredientID 33559

Solanine

C27H43NO

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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33559
Core Entity Id
40495
Source Entity Count
1
Preferred Name
Solanine
Name En
Pubchem Id
134784057
Smiles Canonical
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl
Molecular Formula
C27H43NO
Molecular Weight
397.6470
Inchikey
JVKYZPBMZPJNAJ-HOFADDDFSA-N
Inchi
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
Isomeric Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Cas Id
20562-02-1
Ob Score
16.7927
Mol Logp
0.1552
Num H Donors
1
Num H Acceptors
16
Num Rotatable Bonds
0
Drug Likeness
0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Solanine_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Solanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Solanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Solanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solanine_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Solanine_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solanine_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
solanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
solanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
solanine_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[5-Hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[5-Hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
20562-02-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
20562-02-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1975187
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1975187
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90860251
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90860251
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC35611
Role
alias
Source
TCMBank
Preferred
No
Name
NSC96019
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC96019
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2380177
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2380177
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solanine, hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
a-solanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-solanine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Solanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Solanin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-solanine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Solanine_Qt(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol2-[5-Hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol20562-02-1CHEMBL1975187DTXSID90860251NSC35611NSC96019SCHEMBL2380177Solanine, hydrochloridea-solaninealpha-Solaninalpha-solanine

Cross References

Trusted external identifiers retained for this final record.

Cas
20562-02-1
Herb
HBIN044303HBIN044304
Npass
NPC173016
Tcmid
20044
Tcmsp
MOL008735MOL008736MOL009598
Sym Map
SMIT00741SMIT09970
Tcm Id
1364213643136441364520700239172391823919919
Pub Chem
13478405721670260262500301854429845460535665374939549171
Tcmbank
TCMBANKIN004607TCMBANKIN015617
Etcm Ingredient
solanine
Itcmdb Generated
ITX-INGREDIENT-18059D4FC52C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
Mol Wt
397.6470000000002868.0710000000006
Cas Id
20562-02-1
Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl
Mol Log P
0.15520000000000735.655000000000007
Version
v1,v2
In Ch Ikey
JVKYZPBMZPJNAJ-HOFADDDFSA-NZGVSETXHNHBTRK-UHFFFAOYSA-N
Ob Score
16.7926795316.7926816.79321.63221.6321656521.632166
Suppress
0
Num Hdonors
19
Drug Likeness
0.1480.534
Num Hacceptors
162
Isomeric Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)CC[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C
Molecule Weight
397.71868.19
Canonical Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)CCC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Herb Alias Names
alpha-Solanin20562-02-1a-solanine(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol2-[5-Hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolSCHEMBL2380177CHEMBL1975187DTXSID90860251NSC96019
Molecular Weight
412.320
Molecular Weight
868.06
Molecule Formula
C45H73NO15
Molecular Formula
C27H42NO2+
Molecular Formula
C45H73NO15
Molecular Formula
C27H43NOC45H73NO15
Num Rotatable Bonds
08
Fda Maximum Daily Dose (Fdamdd)
0.323
Quantitative Estimate Of Drug Likeness（Qed）
0.329