Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35915
- Core Entity Id
- 43109
- Source Entity Count
- 1
- Preferred Name
- Tr-saponin a
- Name En
- Pubchem Id
- 56663921
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
- Molecular Formula
- C51H76O20
- Molecular Weight
- 1023.1760
- Inchikey
- VXQCKKNUNHNYPF-KBZHBASMSA-N
- Inchi
- InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)/C(=C\C)/C
- Cas Id
- 288153-04-8
- Ob Score
- 2.6726
- Mol Logp
- 1.5916
- Num H Donors
- 9
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0470
- Polar Surface Area
- 315.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tr-Saponin A_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
TR-saponin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
TR-saponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
TR-saponin A_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tr-Saponin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tr-Saponin A_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tr-saponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tr-saponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tr-saponin a_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tr-saponin a_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230098
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230098
Role
alias
Source
HERB_v2
Preferred
No
Name
tr-saponin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Tr-Saponin A_Qt6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acidCHEBI:230098
Cross References
Trusted external identifiers retained for this final record.
Cas
288153-04-8
Herb
HBIN047264HBIN047265
Tcmid
22045
Tcmsp
MOL002313MOL002314MOL011116
Sym Map
SMIT04578SMIT04579SMIT18095
Pub Chem
56663921
Tcmbank
TCMBANKIN003340TCMBANKIN014088
Etcm Ingredient
TR-saponin A
Itcmdb Generated
ITX-INGREDIENT-22CB5953912D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-
Mol Wt
1023.176000000001
Cas Id
288153-04-8
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
Mol Log P
1.591600000000007
Version
v1,v2
In Ch Ikey
VXQCKKNUNHNYPF-KBZHBASMSA-N
Ob Score
2.6726492.6726494532.67322.6297627122.62976322.63
Suppress
01
Num Hdonors
9
Drug Likeness
0.047
Num Hacceptors
19
Isomeric Smiles
C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)/C(=C\C)/C
Molecule Weight
1037.33715.03
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
Herb Alias Names
CHEBI:2300986-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Molecular Weight
1036.520
Molecular Weight
1009.14
Molecular Formula
C53H80O20
Molecular Formula
C51H76O20
Molecular Formula
C51H76O20C52H78O20
Num Rotatable Bonds
11
Link Ingredient Id
4578.0
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.048