ITCMDBv1
IngredientID 33527

Solamarine

C39H63NO12

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33527
Core Entity Id
40459
Source Entity Count
1
Preferred Name
Solamarine
Name En
Pubchem Id
261790
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[ H])C([H])([H])N5[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C @@]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula
C39H63NO12
Molecular Weight
868.0710
Inchikey
MBWUSSKCCUMJHO-GZRKDDAFSA-N
Inchi
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21?,22?,24-,25+,26-,27-,28-,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-/m0/s1
Isomeric 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=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
Cas Id
Ob Score
Mol Logp
0.8147
Num H Donors
9
Num H Acceptors
16
Num Rotatable Bonds
7
Drug Likeness
0.1610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Solamarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Solamarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-Solamarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Solamarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
刺天茄; 辣椒; 龙葵; 白毛藤; 千年不烂心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
千年不烂心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI TIAN QIE; LA JIAO; LONG KUI; BAI MAO TENG; QIAN NIAN BU LAN XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN NIAN BU LAN XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Nightshade Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Khasi Nightshade Fruit ; Bitter Nightshade Fruit; BIack Nightshade; Bittersweet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Solamarine
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Solamarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC94735
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC94735
Role
alias
Source
HERB_v2
Preferred
No
Name
SOLAMARIN, BETA
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOLAMARIN, BETA
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

α-Solamarine刺天茄; 辣椒; 龙葵; 白毛藤; 千年不烂心千年不烂心CI TIAN QIE; LA JIAO; LONG KUI; BAI MAO TENG; QIAN NIAN BU LAN XINQIAN NIAN BU LAN XINBitter Nightshade FruitKhasi Nightshade Fruit ; Bitter Nightshade Fruit; BIack Nightshade; Bittersweet.beta.-SolamarineNSC94735SOLAMARIN, BETA

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044267HBIN049223
Tcmid
2003425273
Pub Chem
261790
Tcmbank
TCMBANKIN009539TCMBANKIN011568TCMBANKIN049495TCMBANKIN057265
Etcm Ingredient
Solamarineα-Solamarineβ-Solamarineδ-Solamarine
Itcmdb Generated
ITX-INGREDIENT-04D2DC2B8019ITX-INGREDIENT-1581A8ED4663ITX-INGREDIENT-5CD6C48FBF25ITX-INGREDIENT-6F58F8DC1892ITX-INGREDIENT-AB0FD25C1416ITX-INGREDIENT-BCB32D604918ITX-INGREDIENT-D4567C197B1F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21?,22?,24-,25+,26-,27-,28-,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-/m0/s1
Mol Wt
868.0710000000006
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[ H])C([H])([H])N5[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C @@]([H])(O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(C([H])([H])O[H])O7
Mol Log P
0.8147000000000062
In Ch Ikey
MBWUSSKCCUMJHO-GZRKDDAFSA-N
Tcm Name
刺天茄; 辣椒; 龙葵; 白毛藤; 千年不烂心千年不烂心
Tcm Name2
CI TIAN QIE; LA JIAO; LONG KUI; BAI MAO TENG; QIAN NIAN BU LAN XINQIAN NIAN BU LAN XIN
Mol2 Path
/TCM_database/2003_3d_all/7787.mol2/TCM_database/2007_3d_all/20046.mol2/TCM_database/2007_3d_all/20047.mol2/TCM_database/2007_3d_all/20050.mol2
Reference
5, 6, 66066, 658, 6606, 660
Num Hdonors
9
Tcm Name En
Bitter Nightshade FruitKhasi Nightshade Fruit ; Bitter Nightshade Fruit; BIack Nightshade; Bittersweet
Drug Likeness
0.161
Num Hacceptors
16
Isomeric 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=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
Herb Alias Names
SOLAMARIN, BETA.beta.-SolamarineNSC94735NSC-94735
Molecular Weight
737.440867.500883.490
Molecular Formula
C39H63NO12C45H73NO15C45H73NO16
Molecular Formula
C45H73NO15
Molecular Formula
C39H63NO12C45H73NO15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.5480.6980.8960.902
Quantitative Estimate Of Drug Likeness（Qed）
0.1420.1610.179