Relationship Network
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8989
- Core Entity Id
- 13158
- Source Entity Count
- 1
- Preferred Name
- (8r,8'r)-4-hydroxycubebinone
- Name En
- Pubchem Id
- 3013841
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)CC2COC(=O)C2CC3=CC4=C(C(=C3)OC)OCO4
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- LSSNBHGWOAHIQS-LSDHHAIUSA-N
- Inchi
- InChI=1S/C22H24O8/c1-25-16-6-12(7-17(26-2)20(16)23)4-14-10-28-22(24)15(14)5-13-8-18(27-3)21-19(9-13)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.7211
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8R,8'R)-4-Hydroxycubebinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(8R,8'R)-4-Hydroxycubebinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8R,8'R)-4-Hydroxycubebinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8R,8'R)-4-Hydroxycubebinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8r,8'r)-4-hydroxycubebinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8r,8'r)-4-hydroxycubebinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,8''R)-4-hydroxycubebinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,8''R)-4-hydroxycubebinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-furanone, dihydro-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-, (3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-furanone, dihydro-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-, (3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259848
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259848
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482034
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482034
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荜澄茄BI CHENG QIECubeba Pepper(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one(8R,8''R)-4-hydroxycubebinone2(3H)-furanone, dihydro-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-, (3R,4R)-BDBM50259848CHEMBL482034
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013892
Npass
NPC293757
Tcmid
9948
Sym Map
SMIT19896
Pub Chem
3013841
Tcmbank
TCMBANKIN037167
Etcm Ingredient
(8R,8'R)-4-Hydroxycubebinone
Itcmdb Generated
ITX-INGREDIENT-255326F24369ITX-INGREDIENT-27C09D55F1D5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H24O8/c1-25-16-6-12(7-17(26-2)20(16)23)4-14-10-28-22(24)15(14)5-13-8-18(27-3)21-19(9-13)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m0/s1
Mol Wt
416.4260000000002
Mol Log P
2.721100000000001
Version
v2
In Ch Ikey
LSSNBHGWOAHIQS-LSDHHAIUSA-N
Suppress
0
Tcm Name
荜澄茄
Tcm Name2
BI CHENG QIE
Mol2 Path
/TCM_database/2007_3d_all/09949.mol2
Reference
4797
Num Hdonors
1
Tcm Name En
Cubeba Pepper
Drug Likeness
0.689
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)OCO4
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CC2COC(=O)C2CC3=CC4=C(C(=C3)OC)OCO4
Herb Alias Names
CHEMBL482034(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one(3R,4R)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)oxolan-2-one(8R,8''R)-4-hydroxycubebinoneBDBM502598482(3H)-furanone, dihydro-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-, (3R,4R)-
Molecular Weight
416.150
Molecular Weight
416.4 g/mol
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.354
Quantitative Estimate Of Drug Likeness（Qed）
0.689