Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29637
- Core Entity Id
- 36125
- Source Entity Count
- 1
- Preferred Name
- Phenolic acid
- Name En
- Pubchem Id
- 74603484
- Smiles Canonical
- C([H])([H])([H])c1c(C([H])([H])[H])c(O[C@@](C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]) C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])c2c(C([H])([H])[H])c1O[H]
- Molecular Formula
- C23H30O11
- Molecular Weight
- 482.4820
- Inchikey
- PXWZKGRCFSHAMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26)
- Isomeric Smiles
- CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2063
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2400
- Polar Surface Area
- 29.0000
- Molecular Volume
- 359.0000
- Alogp
- 10.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phenolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phenolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
拳蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum bistorta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
拳蔘Polygonum bistorta2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039493
Npass
NPC267387
Tcmid
33585
Pub Chem
74603484
Tcmbank
TCMBANKIN037258
Etcm Ingredient
phenolic acid
Itcmdb Generated
ITX-INGREDIENT-009A9D8E15F4
Attributes
Merged source attributes and domain-specific metadata.
Alog P
10
In Ch I
InChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26)
Mol Wt
482.4820000000001
Smiles
C([H])([H])([H])c1c(C([H])([H])[H])c(O[C@@](C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])
C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])c2c(C([H])([H])[H])c1O[H]
37 Flag
37
C Count
29
Mol Log P
0.2063200000000002
N Count
0
O Count
2
P Count
0
S Count
0
In Ch Ikey
PXWZKGRCFSHAMN-UHFFFAOYSA-N
Tcm Name
拳蔘
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/phenolic acid.mol2
Num Hdonors
5
Tcm Name En
Polygonum bistorta
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
1
Drug Likeness
0.24
Num Hacceptors
10
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Num H Acceptors
2
Canonical Smiles
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
482.180
Molecular Volume
359
Molecular Weight
431
Molecular Formula
C23H30O11
Molecular Formula
C29H50O2
Molecular Formula
C23H30O11
Num Rotatable Bonds
9
Num Rotatable Bonds
12
Molecular Polar Surface Area
29
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.240