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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34851
- Core Entity Id
- 41925
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose e
- Name En
- Pubchem Id
- 6326142
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C=CC8=CC(=C(C=C8)O)OC
- Molecular Formula
- C58H72O33
- Molecular Weight
- 1297.1810
- Inchikey
- QKNQBMVTXMAQBD-MBHGTFPCSA-N
- Inchi
- InChI=1S/C58H72O33/c1-25(63)79-23-36-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)49(41(70)34(21-61)83-56)86-54-45(74)43(72)39(68)32(19-59)81-54)51(88-55-46(75)44(73)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)35(22-62)90-58)89-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-11+,17-12+/t32-,33-,34-,35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,54-,55+,56-,57-,58+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC
- Cas Id
- 139682-05-6
- Ob Score
- Mol Logp
- -5.5391
- Num H Donors
- 15
- Num H Acceptors
- 33
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tenuifoliose E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tenuifoliose e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tenuifoliose e
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
Aliases
Additional names normalized into the restored final schema.
苦味远志KU WEI YUAN ZHIBitter Milkwort*
Cross References
Trusted external identifiers retained for this final record.
Cas
139682-05-6
Herb
HBIN045904
Npass
NPC272941
Tcmid
20928
Sym Map
SMIT27056
Tcm Id
592
Pub Chem
6326142
Tcmbank
TCMBANKIN042948
Etcm Ingredient
Tenuifoliose E
Itcmdb Generated
ITX-INGREDIENT-C109D759FE28ITX-INGREDIENT-D4D1833B7A8C
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C58H72O33/c1-25(63)79-23-36-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)49(41(70)34(21-61)83-56)86-54-45(74)43(72)39(68)32(19-59)81-54)51(88-55-46(75)44(73)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)35(22-62)90-58)89-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-11+,17-12+/t32-,33-,34-,35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,54-,55+,56-,57-,58+/m1/s1
Mol Wt
1297.181000000001
Cas Id
139682-05-6
Mol Log P
-5.539099999999986
Version
v2
In Ch Ikey
QKNQBMVTXMAQBD-MBHGTFPCSA-N
Suppress
0
Tcm Name
苦味远志
Tcm Name2
KU WEI YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/20944.mol2
Reference
660, 2184
Num Hdonors
15
Tcm Name En
Bitter Milkwort*
Drug Likeness
0.023
Num Hacceptors
33
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C=CC8=CC(=C(C=C8)O)OC
Molecular Weight
1296.400
Molecular Weight
1297.17
Molecular Formula
C58H72O33
Molecular Formula
C58H72O33
Num Rotatable Bonds
24
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.023