Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15492
- Core Entity Id
- 20387
- Source Entity Count
- 1
- Preferred Name
- Cubebinin
- Name En
- Cubebinin
- Pubchem Id
- 44575401
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- PIYHDSUVUSVLGU-HSQXHLSASA-N
- Inchi
- InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O
- Cas Id
- 96238-92-5
- Ob Score
- 27.0740
- Mol Logp
- 3.1044
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Cubebinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(?)-cubebinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cubebinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cubebinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cubebinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cubebinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-cubebinin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-cubebinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3r,4r)-3,4-bis-(3,4,5-trimethoxybenzyl)tetra-hydro-2-furanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3r,4r)-3,4-bis-(3,4,5-trimethoxybenzyl)tetra-hydro-2-furanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-3,3',4,4',5,5'-hexamethoxy-9,9'-epoxylignan
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxy-3,3',4,4',5,5'-hexamethoxy-9,9'-epoxylignan
Role
alias
Source
HERB_v2
Preferred
No
Name
96238-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
96238-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259873
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259873
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175589
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL480296
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL480296
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901186880
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901186880
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-Cubebinin(-)-cubebinin(3R,4R)-3,4-bis((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol(3r,4r)-3,4-bis-(3,4,5-trimethoxybenzyl)tetra-hydro-2-furanol3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol9-Hydroxy-3,3',4,4',5,5'-hexamethoxy-9,9'-epoxylignan96238-92-5BDBM50259873CHEBI:175589CHEMBL480296DTXSID901186880Tetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanolTetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9CI
Cross References
Trusted external identifiers retained for this final record.
Cas
96238-92-5
Herb
HBIN021826HBIN021827
Npass
NPC236522
Tcmid
4307
Tcmsp
MOL013188
Sym Map
SMIT13875SMIT19906
Pub Chem
4457540175048911
Tcmbank
TCMBANKIN013927TCMBANKIN014343TCMBANKIN030280
Etcm Ingredient
(-)-Cubebinincubebinin
Itcmdb Generated
ITX-INGREDIENT-6EF38F5EDC37ITX-INGREDIENT-7F26B193AE3DITX-INGREDIENT-E5F47A6C4A8DITX-INGREDIENT-FB8D3BC3799F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24?/m0/s1
Mol Wt
448.5120000000002
Cas Id
96238-92-5
Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O
Mol Log P
3.104400000000001
Version
v1,v2v2
In Ch Ikey
PIYHDSUVUSVLGU-HSQXHLSASA-NPIYHDSUVUSVLGU-UHFFFAOYSA-N
Ob Score
27.07427.07447227.07447226
Suppress
0
Tcm Name
荜澄茄
Tcm Name2
BI CHENG QIE
Mol2 Path
/TCM_database/2007_3d_all/04308.mol2
Reference
4797
Num Hdonors
1
Tcm Name En
Cubeba Pepper
Drug Likeness
0.594
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)OCOC1=CC(=CC(=C1OC)OC)C[C@H]2COC([C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)O
Molecule Weight
448.56
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O
Herb Alias Names
CHEBI:175589DTXSID9011868803,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol9-Hydroxy-3,3',4,4',5,5'-hexamethoxy-9,9'-epoxylignanTetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanolTetrahydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9CI96238-92-5
Molecular Weight
448.210
Molecular Weight
448.5 g/mol448.51
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.0440.059
Quantitative Estimate Of Drug Likeness（Qed）
0.594