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
- 8449
- Core Entity Id
- 12560
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxyyatein
- Name En
- Pubchem Id
- 10093337
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3O)OCO4
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- LDENFUOBLMHVHK-LSDHHAIUSA-N
- Inchi
- InChI=1S/C22H24O8/c1-25-19-5-12(6-20(26-2)21(19)27-3)4-15-14(10-28-22(15)24)7-13-8-17-18(9-16(13)23)30-11-29-17/h5-6,8-9,14-15,23H,4,7,10-11H2,1-3H3/t14-,15+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3O)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.7211
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxyyatein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxyyatein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxyyatein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxyyatein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013295
Npass
NPC107369
Tcmid
10832
Pub Chem
10093337
Tcmbank
TCMBANKIN038310
Etcm Ingredient
7-Hydroxyyatein
Itcmdb Generated
ITX-INGREDIENT-6C3FB72E35C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O8/c1-25-19-5-12(6-20(26-2)21(19)27-3)4-15-14(10-28-22(15)24)7-13-8-17-18(9-16(13)23)30-11-29-17/h5-6,8-9,14-15,23H,4,7,10-11H2,1-3H3/t14-,15+/m0/s1
Mol Wt
416.4260000000002
Smiles
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3O)OCO4
Mol Log P
2.721100000000001
In Ch Ikey
LDENFUOBLMHVHK-LSDHHAIUSA-N
Mol2 Path
/TCM_database/2007_3d_all/10833.mol2
Reference
5499
Num Hdonors
1
Drug Likeness
0.689
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3O)OCO4
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3O)OCO4
Molecular Weight
416.150
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.337
Quantitative Estimate Of Drug Likeness（Qed）
0.689