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
- 21662
- Core Entity Id
- 27263
- Source Entity Count
- 1
- Preferred Name
- Howiinin a
- Name En
- Pubchem Id
- 71459476
- Smiles Canonical
- C1=CC=C(C=C1)C=CC(=O)OC2C=CC(=O)OC2C3C(O3)C4=CC=CC=C4
- Molecular Formula
- C22H18O5
- Molecular Weight
- 362.3810
- Inchikey
- SXDWURVOACIILU-PRUKPFKCSA-N
- Inchi
- InChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20-,21+,22+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=CC(=O)O[C@@H]2[C@@H]3[C@H](O3)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 3.2333
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Howiinin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Howiinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Howiinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海南哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6S-(1S,2R-epoxyphenethyl-5S-cinnamyloxy) 5, 6-dihydro-2-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6S-(1S,2R-epoxyphenethyl-5S-cinnamyloxy) 5, 6-dihydro-2-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2204411
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2204411
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海南哥纳香HAI NAN GE NA XIANGHainan Goniothalamus6S-(1S,2R-epoxyphenethyl-5S-cinnamyloxy) 5, 6-dihydro-2-pyroneCHEMBL2204411
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029575
Tcmid
9653
Pub Chem
71459476
Tcmbank
TCMBANKIN037656
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20-,21+,22+/m1/s1
Mol Wt
362.381
Mol Log P
3.233300000000002
In Ch Ikey
SXDWURVOACIILU-PRUKPFKCSA-N
Tcm Name
海南哥纳香
Tcm Name2
HAI NAN GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/09654.mol2
Reference
410
Num Hdonors
0
Tcm Name En
Hainan Goniothalamus
Drug Likeness
0.464
Num Hacceptors
5
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=CC(=O)O[C@@H]2[C@@H]3[C@H](O3)C4=CC=CC=C4
Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)OC2C=CC(=O)OC2C3C(O3)C4=CC=CC=C4
Herb Alias Names
CHEMBL22044116S-(1S,2R-epoxyphenethyl-5S-cinnamyloxy) 5, 6-dihydro-2-pyrone
Molecular Weight
362.4 g/mol
Molecular Formula
C22H18O5
Num Rotatable Bonds
5