ITCMDBv1
IngredientID 1436

2-[(9z,12z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid

C24H36O3

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 8Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1436
Core Entity Id
4785
Source Entity Count
1
Preferred Name
2-[(9z,12z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Name En
Pubchem Id
101688430
Smiles Canonical
c1(C(O[H])=O)c(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])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c( [H])c([H])c1O[H]
Molecular Formula
C24H36O3
Molecular Weight
372.5490
Inchikey
YUWIWHLZEVCYFN-HHWLVVFRSA-N
Inchi
InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,8-9,17,19-20,25H,2-4,7,10-16,18H2,1H3,(H,26,27)/b6-5+,9-8+
Isomeric Smiles
CCCC/C=C/C/C=C/CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Cas Id
Ob Score
22.3490
Mol Logp
7.0563
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
15
Drug Likeness
0.2560
Polar Surface Area
58.0000
Molecular Volume
281.0000
Alogp
8.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-[(9Z,12Z)-Heptadeca-9,12-Dienyl]-6-Hydroxybenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(9Z,12Z)-Heptadeca-9,12-Dienyl]-6-Hydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(9Z,12Z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(9Z,12Z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(9z,12z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(9z,12z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
千年健
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Homalomena occulta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.祛风湿强筋骨药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and bone(sinew) strengthening medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

千年健Homalomena occulta15.祛风湿药(23-26)wind-dampness dispelling medicinal3.祛风湿强筋骨药(5-5)wind-dampness dispelling and bone(sinew) strengthening medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005103
Npass
NPC243634
Tcmsp
MOL000684
Sym Map
SMIT03229
Pub Chem
101688430
Tcmbank
TCMBANKIN049858
Etcm Ingredient
2-[(9Z,12Z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-0F3BF45304A2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,8-9,17,19-20,25H,2-4,7,10-16,18H2,1H3,(H,26,27)/b6-5+,9-8+
Mol Wt
372.549
Smiles
c1(C(O[H])=O)c(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])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c( [H])c([H])c1O[H]
37 Flag
37
C Count
24
Mol Log P
7.056300000000007
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YUWIWHLZEVCYFN-HHWLVVFRSA-N
Ob Score
22.34922.34909822.34909801
Suppress
0
Tcm Name
千年健
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/千年健/Structure/2-[(9Z,12Z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid.mol2
Num Hdonors
2
Tcm Name En
Homalomena occulta
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Num H Donors
2
Drug Likeness
0.256
Num Hacceptors
2
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Isomeric Smiles
CCCC/C=C/C/C=C/CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecule Weight
372.6
Num H Acceptors
3
Canonical Smiles
CCCCC=CCC=CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecular Weight
372.270
Molecular Volume
281
Molecular Weight
373
Molecular Formula
C24H36O3
Molecular Formula
C24H36O3
Molecular Formula
C24H36O3
Num Rotatable Bonds
15
Num Rotatable Bonds
15
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.429
Quantitative Estimate Of Drug Likeness（Qed）
0.256