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
- 16819
- Core Entity Id
- 21863
- Source Entity Count
- 1
- Preferred Name
- Descurainin
- Name En
- Pubchem Id
- 101857593
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2CC3C(=O)C=C(C2O3)CO
- Molecular Formula
- C16H18O6
- Molecular Weight
- 306.3140
- Inchikey
- YUDGIXGFWMDHHD-RSAASHCRSA-N
- Inchi
- InChI=1S/C16H18O6/c1-20-13-4-8(5-14(21-2)15(13)19)10-6-12-11(18)3-9(7-17)16(10)22-12/h3-5,10,12,16-17,19H,6-7H2,1-2H3/t10-,12+,16-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@H]2C[C@H]3C(=O)C=C([C@H]2O3)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.1519
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Descurainin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Descurainin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Descurainin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
descurainin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023454
Npass
NPC136807
Tcmid
5244
Pub Chem
101857593
Tcmbank
TCMBANKIN042380
Etcm Ingredient
Descurainin
Itcmdb Generated
ITX-INGREDIENT-64DBB7209E70
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H18O6/c1-20-13-4-8(5-14(21-2)15(13)19)10-6-12-11(18)3-9(7-17)16(10)22-12/h3-5,10,12,16-17,19H,6-7H2,1-2H3/t10-,12+,16-/m1/s1
Mol Wt
306.314
Smiles
COC1=CC(=CC(=C1O)OC)C2CC3C(=O)C=C(C2O3)CO
Mol Log P
1.1519
In Ch Ikey
YUDGIXGFWMDHHD-RSAASHCRSA-N
Mol2 Path
/TCM_database/2007_3d_all/05245.mol2
Reference
2548
Num Hdonors
2
Drug Likeness
0.868
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2C[C@H]3C(=O)C=C([C@H]2O3)CO
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2CC3C(=O)C=C(C2O3)CO
Molecular Weight
306.110
Molecular Weight
306.31 g/mol
Molecular Formula
C16H18O6
Molecular Formula
C16H18O6
Molecular Formula
C16H18O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.410
Quantitative Estimate Of Drug Likeness（Qed）
0.848