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
- 34861
- Core Entity Id
- 41936
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose n
- Name En
- Pubchem Id
- 6326149
- 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)OC)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
- Molecular Formula
- C63H78O36
- Molecular Weight
- 1411.2810
- Inchikey
- BEIREEVQRMGGTG-GEJZLGIWSA-N
- Inchi
- InChI=1S/C63H78O36/c1-27(67)85-24-40-52(88-29(3)69)54(94-59-49(79)47(77)44(74)37(21-64)89-59)51(81)61(91-40)95-55-53(93-43(73)18-14-31-12-16-34(71)36(20-31)84-5)41(25-86-28(2)68)92-62(56(55)96-60-50(80)48(78)45(75)38(22-65)90-60)99-63(26-87-42(72)17-13-30-11-15-33(70)35(19-30)83-4)57(46(76)39(23-66)98-63)97-58(82)32-9-7-6-8-10-32/h6-20,37-41,44-57,59-62,64-66,70-71,74-81H,21-26H2,1-5H3/b17-13+,18-14+/t37-,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54-,55+,56-,57+,59-,60+,61-,62-,63+/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)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C
- Cas Id
- 147742-19-6
- Ob Score
- Mol Logp
- -4.3889
- Num H Donors
- 13
- Num H Acceptors
- 36
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose N
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tenuifoliose N
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tenuifoliose n
Role
preferred
Source
HERB_v2
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:228305
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228305
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:228305
Cross References
Trusted external identifiers retained for this final record.
Cas
147742-19-6
Herb
HBIN045913
Npass
NPC271501
Tcmid
20936
Sym Map
SMIT27065
Tcm Id
583
Pub Chem
6326149
Tcmbank
TCMBANKIN043300
Itcmdb Generated
ITX-INGREDIENT-7AEC73CC470F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C63H78O36/c1-27(67)85-24-40-52(88-29(3)69)54(94-59-49(79)47(77)44(74)37(21-64)89-59)51(81)61(91-40)95-55-53(93-43(73)18-14-31-12-16-34(71)36(20-31)84-5)41(25-86-28(2)68)92-62(56(55)96-60-50(80)48(78)45(75)38(22-65)90-60)99-63(26-87-42(72)17-13-30-11-15-33(70)35(19-30)83-4)57(46(76)39(23-66)98-63)97-58(82)32-9-7-6-8-10-32/h6-20,37-41,44-57,59-62,64-66,70-71,74-81H,21-26H2,1-5H3/b17-13+,18-14+/t37-,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54-,55+,56-,57+,59-,60+,61-,62-,63+/m1/s1
Mol Wt
1411.281
Cas Id
147742-19-6
Mol Log P
-4.388899999999977
Version
v2
In Ch Ikey
BEIREEVQRMGGTG-GEJZLGIWSA-N
Suppress
0
Tcm Name
苦味远志
Tcm Name2
KU WEI YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/20952.mol2
Reference
2184
Num Hdonors
13
Tcm Name En
Bitter Milkwort*
Drug Likeness
0.019
Num Hacceptors
36
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)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)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)OC)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
Herb Alias Names
CHEBI:228305
Molecular Weight
1411.27
Molecular Formula
C63H78O36
Num Rotatable Bonds
27