Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48729
- Core Entity Id
- 91740
- Source Entity Count
- 1
- Preferred Name
- 5,6,9-trihydroxy-octadec-7-enoic acid
- Name En
- Pubchem Id
- 162972058
- Smiles Canonical
- CCCCCCCCC[C@@H](O)/C=C/[C@H](O)[C@@H](O)CCCC(=O)O
- Molecular Formula
- C18H34O5
- Molecular Weight
- 330.0000
- Inchikey
- XYVMMUYIQOLBNH-ACWVRRSXSA-N
- Inchi
- InChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-10-15(19)13-14-17(21)16(20)11-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16+,17+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 98.0000
- Molecular Volume
- 246.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,9-trihydroxy-octadec-7-enoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,9-trihydroxy-octadec-7-enoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029362
Etcm Ingredient
5,6,9-trihydroxy-octadec-7-enoic acid
Itcmdb Generated
ITX-INGREDIENT-49687B42D635ITX-INGREDIENT-A428FB0A5206
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(
[H])[H]
37 Flag
37
C Count
18
N Count
0
O Count
5
P Count
0
S Count
0
Tcm Name
党蔘
Tcm Name2
Codonopsis tangshen
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/党蔘/Codonopsis tangshen/structure/5,6,9-trihydroxy-octadec-7-enoic acid.mol2
Tcm Name En
Codonopsis pilosula
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
4
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Num H Acceptors
5
Molecular Weight
330.240
Molecular Volume
246
Molecular Weight
330
Molecular Formula
C18H34O5
Molecular Formula
C18H34O5
Num Rotatable Bonds
15
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.273