Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32762
- Core Entity Id
- 39608
- Source Entity Count
- 1
- Preferred Name
- Schisandrone
- Name En
- Pubchem Id
- 14078177
- Smiles Canonical
- CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)O)C
- Molecular Formula
- C21H24O5
- Molecular Weight
- 356.4180
- Inchikey
- DRKPZVVNEGETTG-XAAFQQQXSA-N
- Inchi
- InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0184
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schisandrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisandrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisandrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
华中五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA ZHONG WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
98619-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
98619-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515186
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515186
Role
alias
Source
HERB_v2
Preferred
No
Name
Arisantetralone C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arisantetralone C
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1080420
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1080420
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7692
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7692
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2245
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2245
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11948864
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11948864
Role
alias
Source
itcmdb_public
Preferred
No
Name
SchisandroneArisantetralone C
Role
alias
Source
HERB_v2
Preferred
No
Name
SchisandroneArisantetralone C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华中五味子HUA ZHONG WU WEI ZIOrange Magnoliavine(2S,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one98619-25-1AKOS037515186Arisantetralone CCHEMBL1080420FS-7692HY-N2245SCHEMBL11948864SchisandroneArisantetralone C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043332
Npass
NPC229218
Tcmid
19460
Pub Chem
14078177
Tcmbank
TCMBANKIN047963
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12+,20-/m1/s1
Mol Wt
356.4180000000001
Mol Log P
4.018400000000003
In Ch Ikey
DRKPZVVNEGETTG-XAAFQQQXSA-N
Tcm Name
华中五味子
Tcm Name2
HUA ZHONG WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/19475.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Orange Magnoliavine
Drug Likeness
0.896
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)OC)OC)OC)O)C
Canonical Smiles
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)O)C
Herb Alias Names
98619-25-1(2S,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-oneArisantetralone CSchisandroneArisantetralone CCHEMBL1080420SCHEMBL11948864HY-N2245AKOS037515186FS-7692
Molecular Weight
356.4 g/mol
Molecular Formula
C21H24O5
Num Rotatable Bonds
4