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
- 16179
- Core Entity Id
- 21152
- Source Entity Count
- 1
- Preferred Name
- Daphneligin
- Name En
- Pubchem Id
- 155977
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO)OC
- Molecular Formula
- C21H26O6
- Molecular Weight
- 374.4330
- Inchikey
- VVKJZDWKHOGKOG-CKJXQJPGSA-N
- Inchi
- InChI=1S/C21H26O6/c1-24-18-7-5-14(10-20(18)26-3)21-16(11-22)15(12-27-21)8-13-4-6-17(23)19(9-13)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9567
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphneligin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daphneligin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daphneligin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
油瑞香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU RUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oily Daphne*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
73354-13-9
Role
alias
Source
HERB_v2
Preferred
No
Name
73354-13-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483422
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483422
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40223599
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40223599
Role
alias
Source
itcmdb_public
Preferred
No
Name
lariciresinol-4'-monomethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
lariciresinol-4'-monomethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
油瑞香YOU RUI XIANGOily Daphne*3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-73354-13-9CHEMBL483422DTXSID40223599lariciresinol-4'-monomethyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022673
Npass
NPC64201
Tcmid
4640
Pub Chem
155977
Tcmbank
TCMBANKIN046678
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O6/c1-24-18-7-5-14(10-20(18)26-3)21-16(11-22)15(12-27-21)8-13-4-6-17(23)19(9-13)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1
Mol Wt
374.4330000000001
Mol Log P
2.956700000000001
In Ch Ikey
VVKJZDWKHOGKOG-CKJXQJPGSA-N
Tcm Name
油瑞香
Tcm Name2
YOU RUI XIANG
Mol2 Path
/TCM_database/2007_3d_all/04641.mol2
Reference
1883
Num Hdonors
2
Tcm Name En
Oily Daphne*
Drug Likeness
0.776
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO)OC
Herb Alias Names
3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-73354-13-9CHEMBL483422DTXSID40223599lariciresinol-4'-monomethyl ether
Molecular Weight
374.4 g/mol
Molecular Formula
C21H26O6
Num Rotatable Bonds
7