Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2818
- Core Entity Id
- 6321
- Source Entity Count
- 1
- Preferred Name
- (2s)-5,2'-dihydroxy-7,4',5'-trimethoxyflavanone
- Name En
- Pubchem Id
- 9997719
- Smiles Canonical
- COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3O)OC)OC)O
- Molecular Formula
- C18H18O7
- Molecular Weight
- 346.3350
- Inchikey
- JVEWHXHGRUJELM-AWEZNQCLSA-N
- Inchi
- InChI=1S/C18H18O7/c1-22-9-4-12(20)18-13(21)8-14(25-17(18)5-9)10-6-15(23-2)16(24-3)7-11(10)19/h4-7,14,19-20H,8H2,1-3H3/t14-/m0/s1
- Isomeric Smiles
- COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3O)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8301
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5,2'-dihydroxy-7,4',5'-trimethoxyflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5,2'-dihydroxy-7,4',5'-trimethoxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-5,2'-dihydroxy-7,4',5'-trimethoxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006752
Tcmid
6158
Pub Chem
9997719
Tcmbank
TCMBANKIN038937
Etcm Ingredient
(2S)-5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone
Itcmdb Generated
ITX-INGREDIENT-663F04250387
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H18O7/c1-22-9-4-12(20)18-13(21)8-14(25-17(18)5-9)10-6-15(23-2)16(24-3)7-11(10)19/h4-7,14,19-20H,8H2,1-3H3/t14-/m0/s1
Mol Wt
346.3350000000001
Smiles
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3O)OC)OC)O
Mol Log P
2.830100000000002
In Ch Ikey
JVEWHXHGRUJELM-AWEZNQCLSA-N
Mol2 Path
/TCM_database/2007_3d_all/06159.mol2
Reference
4333
Num Hdonors
2
Drug Likeness
0.879
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3O)OC)OC)O
Canonical Smiles
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3O)OC)OC)O
Molecular Weight
346.110
Molecular Formula
C18H18O7
Molecular Formula
C18H18O7
Molecular Formula
C18H18O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.826
Quantitative Estimate Of Drug Likeness（Qed）
0.879