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
- 36823
- Core Entity Id
- 44126
- Source Entity Count
- 1
- Preferred Name
- Wulignan a1
- Name En
- Pubchem Id
- 13844295
- Smiles Canonical
- CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)OC)O)C
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- PSFZYOUCEGTRJM-RMDKCXRXSA-N
- Inchi
- InChI=1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7154
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wulignan a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wulignan a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
wulignan a1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
117047-76-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
117047-76-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515205
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515205
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arisantetralone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arisantetralone A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1082052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1082052
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59159
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59159
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2264
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2264
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11948865
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11948865
Role
alias
Source
HERB_v2
Preferred
No
Name
WulignanA1
Role
alias
Source
HERB_v2
Preferred
No
Name
WulignanA1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4,4',5-tetrahydroxy-2,7'-cyclolignan-7-one; (7's,8s,8's)-form,3',4-di-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one117047-76-4AKOS037515205Arisantetralone ACHEMBL1082052DA-59159HY-N2264SCHEMBL11948865WulignanA13',4,4',5-tetrahydroxy-2,7'-cyclolignan-7-one; (7's,8s,8's)-form,3',4-di-me ether
Cross References
Trusted external identifiers retained for this final record.
Cas
117047-76-4
Herb
HBIN048403HBIN007225
Npass
NPC176030
Tcmid
22721
Tcm Id
8350
Pub Chem
13844295
Tcmbank
TCMBANKIN042875TCMBANKIN003191
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1
Mol Wt
342.3910000000001
Smiles
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)OC)O)C
Mol Log P
3.715400000000002
In Ch Ikey
PSFZYOUCEGTRJM-RMDKCXRXSA-N
Mol2 Path
/TCM_database/2007_3d_all/22737.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.889
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C
Canonical Smiles
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)OC)O)C
Herb Alias Names
117047-76-4Arisantetralone A(2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-oneWulignanA1CHEMBL1082052SCHEMBL11948865HY-N2264AKOS037515205DA-59159
Molecular Weight
342.4 g/mol
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
3