Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34524
- Core Entity Id
- 41568
- Source Entity Count
- 1
- Preferred Name
- Taraxafolide
- Name En
- Pubchem Id
- 102351055
- Smiles Canonical
- CC1=C2C(C3C(C(C1)OC4C(C(C(C(O4)CO)O)O)O)C(C(=O)O3)(C)O)C(=CC2=O)C
- Molecular Formula
- C21H28O10
- Molecular Weight
- 440.4450
- Inchikey
- FWVFDSSONHZOLQ-PJYHGTLHSA-N
- Inchi
- InChI=1S/C21H28O10/c1-7-4-9(23)12-8(2)5-10(14-18(13(7)12)31-20(27)21(14,3)28)29-19-17(26)16(25)15(24)11(6-22)30-19/h4,10-11,13-19,22,24-26,28H,5-6H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-,18-,19-,21-/m1/s1
- Isomeric Smiles
- CC1=C2[C@@H]([C@@H]3[C@@H]([C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@](C(=O)O3)(C)O)C(=CC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- -1.6705
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taraxafolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taraxafolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taraxafolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taraxafolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045522
Npass
NPC120294
Tcmid
20678
Pub Chem
102351055
Tcmbank
TCMBANKIN046571
Etcm Ingredient
Taraxafolide
Itcmdb Generated
ITX-INGREDIENT-846DAFB249D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O10/c1-7-4-9(23)12-8(2)5-10(14-18(13(7)12)31-20(27)21(14,3)28)29-19-17(26)16(25)15(24)11(6-22)30-19/h4,10-11,13-19,22,24-26,28H,5-6H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-,18-,19-,21-/m1/s1
Mol Wt
440.4450000000002
Smiles
CC1=C2C(C3C(C(C1)OC4C(C(C(C(O4)CO)O)O)O)C(C(=O)O3)(C)O)C(=CC2=O)C
Mol Log P
-1.670499999999998
In Ch Ikey
FWVFDSSONHZOLQ-PJYHGTLHSA-N
Mol2 Path
/TCM_database/2007_3d_all/20694.mol2
Reference
4488
Num Hdonors
5
Drug Likeness
0.321
Num Hacceptors
10
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H]([C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@](C(=O)O3)(C)O)C(=CC2=O)C
Canonical Smiles
CC1=C2C(C3C(C(C1)OC4C(C(C(C(O4)CO)O)O)O)C(C(=O)O3)(C)O)C(=CC2=O)C
Molecular Weight
440.170
Molecular Weight
440.4 g/mol
Molecular Formula
C21H28O10
Molecular Formula
C21H28O10
Molecular Formula
C21H28O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.326