Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37091
- Core Entity Id
- 44430
- Source Entity Count
- 1
- Preferred Name
- (z')-3,8-dihydro-6,6';7,3'alpha-diligustilide
- Name En
- Pubchem Id
- 11965451
- Smiles Canonical
- C12=C([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC1=O)C([H])([H])C([H])([H])[C@]3([H])[C@@]2([H])[C@]4(\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[H])\OC5=O)C5=C([H])[C@@]3([H])C([H] )([H])C4([H])[H]
- Molecular Formula
- C24H30O4
- Molecular Weight
- 382.5000
- Inchikey
- QZIPOBFYMIAJPJ-BRNWCNKRSA-N
- Inchi
- InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3/b19-8-/t14-,15?,18-,21?,24-/m0/s1
- Isomeric Smiles
- CCCCC1C2=C(C3[C@@H](CC2)C4CC[C@@]35C(=C4)C(=O)OC5=CCCC)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 5.0020
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z')-3,8-Dihydro-6,6',7,3'alpha-diligustilide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z')-3,8-dihydro-6,6',7,3'alpha-diligustilide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z')-3,8-dihydro-6,6',7,3'alpha-diligustilide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z')-3,8-dihydro-6,6',7,3'alpha-diligustilide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(Z')-3,8-Dihydro-6,6',7,3'alpha-diligustilide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048764HBIN048765
Tcmid
301135598
Sym Map
SMIT15065
Pub Chem
1196545191259756
Tcmbank
TCMBANKIN026847TCMBANKIN060832
Etcm Ingredient
(Z')-3,8-Dihydro-6,6',7,3'alpha-diligustilide
Itcmdb Generated
ITX-INGREDIENT-30E82823766CITX-INGREDIENT-C16AB53BC4AA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3/b19-8-/t14-,15?,18-,21?,24-/m0/s1InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3/t14?,15-,18?,21?,24-/m0/s1
Mol Wt
382.5000000000001
Smiles
C12=C([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC1=O)C([H])([H])C([H])([H])[C@]3([H])[C@@]2([H])[C@]4(\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[H])\OC5=O)C5=C([H])[C@@]3([H])C([H]
)([H])C4([H])[H]CCCCC1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1
Mol Log P
5.002000000000005
In Ch Ikey
QZIPOBFYMIAJPJ-BRNWCNKRSA-NQZIPOBFYMIAJPJ-ZIWXTZSASA-N
Tcm Name
川芎
Tcm Name2
CHUAN XIONG
Mol2 Path
/TCM_database/2003_3d_all/2329.mol2
Reference
2
Num Hdonors
0
Tcm Name En
Chuanxiong (WaIIich Ligusticum)
Drug Likeness
0.628
Num Hacceptors
4
Isomeric Smiles
CCCCC1C2=C(C3[C@@H](CC2)C4CC[C@@]35C(=C4)C(=O)OC5=CCCC)C(=O)O1CCCC[C@H]1C2=C(C3C(CC2)[C@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1
Canonical Smiles
CCCCC1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1
Molecular Weight
382.210
Molecular Formula
C24H30O4
Molecular Formula
C24H30O4
Molecular Formula
C24H30O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.761
Quantitative Estimate Of Drug Likeness（Qed）
0.678