Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34854
- Core Entity Id
- 41928
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose h
- Name En
- Pubchem Id
- 162883669
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
- Molecular Formula
- C61H74O34
- Molecular Weight
- 1351.2290
- Inchikey
- XIFPYQUNAMJPOH-RTXITLDNSA-N
- Inchi
- InChI=1S/C61H74O34/c1-27(65)81-24-38-50(84-29(3)67)52(90-57-47(77)45(75)42(72)35(21-62)85-57)49(79)59(87-38)91-53-51(89-41(71)20-14-31-11-17-34(69)18-12-31)39(25-82-28(2)66)88-60(54(53)92-58-48(78)46(76)43(73)36(22-63)86-58)95-61(26-83-40(70)19-13-30-9-15-33(68)16-10-30)55(44(74)37(23-64)94-61)93-56(80)32-7-5-4-6-8-32/h4-20,35-39,42-55,57-60,62-64,68-69,72-79H,21-26H2,1-3H3/b19-13+,20-14+/t35-,36+,37+,38+,39+,42+,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,57+,58+,59-,60-,61+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O[C@]4([C@@H]([C@@H]([C@@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@H]([C@@H]([C@H]([C@H](O8)CO)O)O)O)OC(=O)C
- Cas Id
- 147742-13-0
- Ob Score
- Mol Logp
- -4.4061
- Num H Donors
- 13
- Num H Acceptors
- 34
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tenuifoliose H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tenuifoliose h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦味远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU WEI YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Milkwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:228317
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228317
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦味远志KU WEI YUAN ZHIBitter Milkwort*CHEBI:228317
Cross References
Trusted external identifiers retained for this final record.
Cas
147742-13-0
Herb
HBIN045907
Npass
NPC47435
Tcmid
20930
Sym Map
SMIT27058
Tcm Id
589
Pub Chem
162883669
Tcmbank
TCMBANKIN040044
Itcmdb Generated
ITX-INGREDIENT-919BC2DF14C3
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C61H74O34/c1-27(65)81-24-38-50(84-29(3)67)52(90-57-47(77)45(75)42(72)35(21-62)85-57)49(79)59(87-38)91-53-51(89-41(71)20-14-31-11-17-34(69)18-12-31)39(25-82-28(2)66)88-60(54(53)92-58-48(78)46(76)43(73)36(22-63)86-58)95-61(26-83-40(70)19-13-30-9-15-33(68)16-10-30)55(44(74)37(23-64)94-61)93-56(80)32-7-5-4-6-8-32/h4-20,35-39,42-55,57-60,62-64,68-69,72-79H,21-26H2,1-3H3/b19-13+,20-14+/t35-,36+,37+,38+,39+,42+,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,57+,58+,59-,60-,61+/m1/s1
Mol Wt
1351.229
Cas Id
147742-13-0
Mol Log P
-4.406099999999973
Version
v2
In Ch Ikey
XIFPYQUNAMJPOH-RTXITLDNSA-N
Suppress
0
Tcm Name
苦味远志
Tcm Name2
KU WEI YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/20946.mol2
Reference
2184
Num Hdonors
13
Tcm Name En
Bitter Milkwort*
Drug Likeness
0.022
Num Hacceptors
34
Isomeric Smiles
CC(=O)OC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O[C@]4([C@@H]([C@@H]([C@@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@H]([C@@H]([C@H]([C@H](O8)CO)O)O)O)OC(=O)C
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Herb Alias Names
CHEBI:228317
Molecular Weight
1351.22
Molecule Formula
C61H74O34
Molecular Formula
C61H74O34
Num Rotatable Bonds
25