Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2797
- Core Entity Id
- 6297
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-(+)-5'-methoxyyatein
- Name En
- Pubchem Id
- 101271469
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)C3=CC4=C(C(=C3)OC)OCO4
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- ZEDOXOJRIXOYEY-LSDHHAIUSA-N
- Inchi
- InChI=1S/C22H24O8/c1-24-16-6-12(7-17(25-2)20(16)27-4)5-14-15(10-28-22(14)23)13-8-18(26-3)21-19(9-13)29-11-30-21/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C[C@H]2[C@H](COC2=O)C3=CC4=C(C(=C3)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.9490
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3S)-(+)-5'-Methoxyyatein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3s)-(+)-5'-methoxyyatein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-(+)-5'-methoxyyatein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-(+)-5'-methoxyyatein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006724
Tcmid
14100
Pub Chem
101271469
Tcmbank
TCMBANKIN042252
Etcm Ingredient
(2S,3S)-(+)-5'-Methoxyyatein
Itcmdb Generated
ITX-INGREDIENT-278A9BB7B435
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O8/c1-24-16-6-12(7-17(25-2)20(16)27-4)5-14-15(10-28-22(14)23)13-8-18(26-3)21-19(9-13)29-11-30-21/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m0/s1
Mol Wt
416.4260000000002
Smiles
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)C3=CC4=C(C(=C3)OC)OCO4
Mol Log P
2.949000000000001
In Ch Ikey
ZEDOXOJRIXOYEY-LSDHHAIUSA-N
Mol2 Path
/TCM_database/2007_3d_all/14107.mol2
Reference
4733
Num Hdonors
0
Drug Likeness
0.638
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@H]2[C@H](COC2=O)C3=CC4=C(C(=C3)OC)OCO4
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)C3=CC4=C(C(=C3)OC)OCO4
Molecular Weight
416.150
Molecular Weight
416.4 g/mol
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.264
Quantitative Estimate Of Drug Likeness（Qed）
0.638