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
- 17220
- Core Entity Id
- 22309
- Source Entity Count
- 1
- Preferred Name
- Dihydrosinapyl ferulate
- Name En
- Pubchem Id
- 102369823
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)CCCOC(=O)C=CC2=CC(=C(C=C2)O)OC
- Molecular Formula
- C21H24O7
- Molecular Weight
- 388.4160
- Inchikey
- NANVSEZBOWJRFG-VQHVLOKHSA-N
- Inchi
- InChI=1S/C21H24O7/c1-25-17-11-14(6-8-16(17)22)7-9-20(23)28-10-4-5-15-12-18(26-2)21(24)19(13-15)27-3/h6-9,11-13,22,24H,4-5,10H2,1-3H3/b9-7+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3128
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrosinapyl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrosinapyl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrosinapyl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023984
Tcmid
5712
Pub Chem
102369823
Tcmbank
TCMBANKIN040213
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O7/c1-25-17-11-14(6-8-16(17)22)7-9-20(23)28-10-4-5-15-12-18(26-2)21(24)19(13-15)27-3/h6-9,11-13,22,24H,4-5,10H2,1-3H3/b9-7+
Mol Wt
388.4160000000001
Smiles
COC1=CC(=CC(=C1O)OC)CCCOC(=O)C=CC2=CC(=C(C=C2)O)OC
Mol Log P
3.312800000000002
In Ch Ikey
NANVSEZBOWJRFG-VQHVLOKHSA-N
Mol2 Path
/TCM_database/2007_3d_all/05713.mol2
Reference
3945
Num Hdonors
2
Drug Likeness
0.387
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CCCOC(=O)C=CC2=CC(=C(C=C2)O)OC
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Num Rotatable Bonds
9