Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31479
- Core Entity Id
- 38177
- Source Entity Count
- 1
- Preferred Name
- Quinquenoside i
- Name En
- Pubchem Id
- 101945294
- Smiles Canonical
- CC=CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
- Molecular Formula
- C52H86O19
- Molecular Weight
- 1015.2410
- Inchikey
- BTRPYCUFCMLYGV-YRPJOIJRSA-N
- Inchi
- InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+/t26-,27+,28+,29+,30+,31-,32+,33-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
- Isomeric Smiles
- C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1002
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0470
- Polar Surface Area
- 304.0000
- Molecular Volume
- 705.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quinquenoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quinquenoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quinquenoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinquenoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quinquenoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
208764-50-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
208764-50-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191965
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191965
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901317091
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901317091
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
208764-50-5CHEBI:191965DTXSID901317091
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041784
Tcmid
18431
Sym Map
SMIT17411
Tcm Id
1404
Pub Chem
101945294131751320
Tcmbank
TCMBANKIN048530
Etcm Ingredient
Quinquenoside I
Itcmdb Generated
ITX-INGREDIENT-9099AD888354
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+/t26-,27+,28+,29+,30+,31-,32+,33-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
Mol Wt
1015.241000000001
Smiles
CC=CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
37 Flag
37
C Count
52
Mol Log P
1.100200000000006
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
BTRPYCUFCMLYGV-YRPJOIJRSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/18446.mol2
Reference
4139
Num Hdonors
11
Num H Donors
11
Drug Likeness
0.047
Num Hacceptors
19
Isomeric Smiles
C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
Num H Acceptors
19
Canonical Smiles
CC=CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
Herb Alias Names
208764-50-5CHEBI:191965DTXSID901317091
Molecular Weight
1014.580
Molecular Volume
705
Molecular Weight
1015.2 g/mol
Molecular Formula
C52H86O19
Molecular Formula
C52H86O19
Molecular Formula
C52H86O19
Num Rotatable Bonds
15
Num Rotatable Bonds
16
Molecular Polar Surface Area
304
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.047