Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49906
- Core Entity Id
- 92917
- Source Entity Count
- 1
- Preferred Name
- 5,7,2',6'-tetrahydroxy-4'-lavandulylated flavanone
- Name En
- Pubchem Id
- 162829016
- Smiles Canonical
- C=C(C)[C@@H](CC=C(C)C)Cc1cc(O)c([C@]2(C)CC(=O)c3c(O)cc(O)cc3O2)c(O)c1
- Molecular Formula
- C26H30O6
- Molecular Weight
- 439.0000
- Inchikey
- PAAQQFIUAZCXFS-QLXKLKPCSA-N
- Inchi
- InChI=1S/C26H30O6/c1-14(2)6-7-17(15(3)4)8-16-9-20(29)25(21(30)10-16)26(5)13-22(31)24-19(28)11-18(27)12-23(24)32-26/h6,9-12,17,27-30H,3,7-8,13H2,1-2,4-5H3/t17-,26-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 107.0000
- Molecular Volume
- 308.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,2',6'-tetrahydroxy-4'-lavandulylated flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,2',6'-tetrahydroxy-4'-lavandulylated flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN033078
Etcm Ingredient
5,7,2',6'-tetrahydroxy-4'-lavandulylated flavanone
Itcmdb Generated
ITX-INGREDIENT-582650345B1AITX-INGREDIENT-69947D51F6E8
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
c1([H])c(O[H])c([H])c(O[C@@](c2c(O[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C(=C([H])[H])C([H])([H])[H])c([H])c2O[H])(C([H])([H])[H])C([H])([H])C3=O)c3c1O[H
]
37 Flag
37
C Count
26
N Count
0
O Count
6
P Count
0
S Count
0
Tcm Name
败酱草
Tcm Name2
白花败酱
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/败酱草/白花败酱/structure/5,7,2',6'-tetrahydroxy-4'-lavandulylated flavanone.mol2
Tcm Name En
Herba Patriniae
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
6
Molecular Weight
438.200
Molecular Volume
308
Molecular Weight
439
Molecular Formula
C26H30O6
Molecular Formula
C26H30O6
Num Rotatable Bonds
6
Molecular Polar Surface Area
107
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.445