Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 3Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10454
- Core Entity Id
- 14781
- Source Entity Count
- 1
- Preferred Name
- Alpha-solamarine_qt
- Name En
- Pubchem Id
- 70680623
- Smiles Canonical
- CC1CCC2(C(C3C(O2)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)NC1
- Molecular Formula
- C45H73NO16
- Molecular Weight
- 884.0600
- Inchikey
- QCTMYNGDIBTNSK-AQZQQWEISA-N
- Inchi
- InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,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
- Cas Id
- 20318-30-3
- Ob Score
- 15.7240
- Mol Logp
- 1.1000
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 259.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Solamarine_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Solamarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Solamarine_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-solamarine_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-solamarine_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirosol-5-en-3-ol; (3beta,22s,25s)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-galactopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirosol-5-en-3-ol; (3beta,22s,25s)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-galactopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Solamarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Solamarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Solamarine_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19121-58-5
Role
alias
Source
TCMBank
Preferred
No
Name
20318-30-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3OGQ
Role
alias
Source
TCMBank
Preferred
No
Name
AK550151
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030528257
Role
alias
Source
TCMBank
Preferred
No
Name
Alpha-solamargine
Role
alias
Source
TCMBank
Preferred
No
Name
BG01195815
Role
alias
Source
TCMBank
Preferred
No
Name
C10824
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9191
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL438956
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 242-826-6
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-122-856
Role
alias
Source
TCMBank
Preferred
No
Name
N1548
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 82149
Role
alias
Source
TCMBank
Preferred
No
Name
QCTMYNGDIBTNSK-XEAAVONHSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2683980
Role
alias
Source
TCMBank
Preferred
No
Name
Solasonin
Role
alias
Source
TCMBank
Preferred
No
Name
TR60638HXL
Role
alias
Source
TCMBank
Preferred
No
Name
Tomatine solaradixine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-TR60638HXL
Role
alias
Source
TCMBank
Preferred
No
Name
Y0193
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC253529447
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Solasonine
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-solamarine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
α-solamarine
Role
alias
Source
TCMBank
Preferred
No
Name
Solasonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
solasonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
PURAPURINE
Role
alias
Source
HERB_v2
Preferred
No
Name
SOLASONINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
α-solasonine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-SolamarineSpirosol-5-en-3-ol; (3beta,22s,25s)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranosyl-(1→3)-beta-d-galactopyranoside]19121-58-520318-30-3AC1L3OGQAK550151AKOS030528257Alpha-solamargineBG01195815C10824CHEBI:9191CHEMBL438956EINECS 242-826-6MolPort-006-122-856N1548NSC 82149QCTMYNGDIBTNSK-XEAAVONHSA-NSCHEMBL2683980SolasoninTR60638HXLTomatine solaradixineUNII-TR60638HXLY0193ZINC253529447alpha-Solasoninebeta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))- (9CI)α-solamarineSolasoninePURAPURINESOLASONINE [MI]α-solasonine
Cross References
Trusted external identifiers retained for this final record.
Cas
20318-30-319121-58-5
Herb
HBIN015676HBIN015677HBIN044577HBIN044320
Npass
NPC147753
Tcmid
200302527220053
Tcmsp
MOL008682MOL008683MOL006853MOL008737
Sym Map
SMIT09924SMIT09925SMIT18819SMIT00662
Tcm Id
84423925909
Pub Chem
706806231187010871192471377952191460144541461578232559835371597130757573410
Tcmbank
TCMBANKIN012478TCMBANKIN048719TCMBANKIN005610
Etcm Ingredient
alpha-Solamarine
Itcmdb Generated
ITX-INGREDIENT-515BDEDA988B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Cas Id
20318-30-3
Smiles
CC1CCC2(C(C3C(O2)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)NC1
Version
v1,v2
Ob Score
15.72415.72425215.7242521726.2131975226.213198
Suppress
01
Mol2 Path
/TCM_database/2003_3d_all/7788.mol2
Reference
6, 658, 660
Molecule Weight
413.71884.19
Molecular Weight
883.490
Molecular Weight
884.06
Molecule Formula
C45H73NO16
Molecular Formula
C45H73NO16
Molecular Formula
C45H73NO16
Molecular Formula
C45H73NO16
Link Ingredient Id
9924.0
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.142