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
- 34858
- Core Entity Id
- 41932
- Source Entity Count
- 1
- Preferred Name
- Tenuifoliose k
- Name En
- Pubchem Id
- 171714257
- 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)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C57H70O32
- Molecular Weight
- 1267.1550
- Inchikey
- UVIGZMKEASPUPP-NYLGQAEWSA-N
- Inchi
- InChI=1S/C57H70O32/c1-25(62)77-23-35-40(69)48(84-53-44(73)42(71)38(67)31(19-58)79-53)46(75)55(82-35)85-49-47(83-37(66)18-12-27-9-15-30(64)16-10-27)34(22-61)81-56(50(49)86-54-45(74)43(72)39(68)32(20-59)80-54)89-57(24-78-36(65)17-11-26-7-13-29(63)14-8-26)51(41(70)33(21-60)88-57)87-52(76)28-5-3-2-4-6-28/h2-18,31-35,38-51,53-56,58-61,63-64,67-75H,19-24H2,1H3/b17-11+,18-12+/t31-,32-,33+,34+,35+,38-,39-,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51-,53+,54+,55-,56+,57-/m0/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)CO)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)O
- Cas Id
- 147742-16-3
- Ob Score
- Mol Logp
- -5.5477
- Num H Donors
- 15
- Num H Acceptors
- 32
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tenuifoliose K
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose K
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tenuifoliose k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tenuifoliose k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tenuifoliose k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CS-1051025
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1051025
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12813
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12813
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CS-1051025HY-N12813
Cross References
Trusted external identifiers retained for this final record.
Cas
147742-16-3
Herb
HBIN045910
Npass
NPC311172
Tcmid
20933
Sym Map
SMIT27062
Tcm Id
586
Pub Chem
171714257
Tcmbank
TCMBANKIN048643
Itcmdb Generated
ITX-INGREDIENT-E502F526DB9D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C57H70O32/c1-25(62)77-23-35-40(69)48(84-53-44(73)42(71)38(67)31(19-58)79-53)46(75)55(82-35)85-49-47(83-37(66)18-12-27-9-15-30(64)16-10-27)34(22-61)81-56(50(49)86-54-45(74)43(72)39(68)32(20-59)80-54)89-57(24-78-36(65)17-11-26-7-13-29(63)14-8-26)51(41(70)33(21-60)88-57)87-52(76)28-5-3-2-4-6-28/h2-18,31-35,38-51,53-56,58-61,63-64,67-75H,19-24H2,1H3/b17-11+,18-12+/t31-,32-,33+,34+,35+,38-,39-,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51-,53+,54+,55-,56+,57-/m0/s1
Mol Wt
1267.155000000001
Cas Id
147742-16-3
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)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-5.547699999999973
Version
v2
In Ch Ikey
UVIGZMKEASPUPP-NYLGQAEWSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20949.mol2
Reference
2184
Num Hdonors
15
Drug Likeness
0.024
Num Hacceptors
32
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)CO)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)O
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)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
HY-N12813CS-1051025
Molecular Weight
1267.15
Molecular Formula
C57H70O32
Molecular Formula
C57H70O32
Num Rotatable Bonds
23