Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14916
- Core Entity Id
- 19743
- Source Entity Count
- 1
- Preferred Name
- Clusin
- Name En
- Pubchem Id
- 102215928
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2(CC(OC2)O)CC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C22H26O7
- Molecular Weight
- 402.4430
- Inchikey
- SOCNBZCAGNYAED-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H26O7/c1-24-18-7-15(8-19(25-2)21(18)26-3)10-22(11-20(23)27-12-22)9-14-4-5-16-17(6-14)29-13-28-16/h4-8,20,23H,9-13H2,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)CC2(CC(OC2)O)CC3=CC4=C(C=C3)OCO4
- Cas Id
- Ob Score
- 48.7910
- Mol Logp
- 2.8073
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Clusin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Clusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-Clusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(?)-clusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-clusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
clusin
Role
preferred
Source
TCMBank
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
2-Furanol, 4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanol, 4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
86992-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
86992-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168832
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476708
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL476708
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301127446
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301127446
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15783195
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15783195
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-Clusin(-)-Clusin荜澄茄BI CHENG QIECubeba Pepper2-Furanol, 4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol86992-94-19-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignanCHEBI:168832CHEMBL476708DTXSID301127446SCHEMBL15783195
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021153HBIN021154
Npass
NPC482891
Tcmid
3851
Tcmsp
MOL013185
Sym Map
SMIT13872SMIT19904
Pub Chem
10221592844575537
Tcmbank
TCMBANKIN001788TCMBANKIN016490TCMBANKIN029985
Etcm Ingredient
(-)-Clusinclusin
Itcmdb Generated
ITX-INGREDIENT-19B35C548C3AITX-INGREDIENT-756F27D3249DITX-INGREDIENT-C81BDA45E838ITX-INGREDIENT-E053049597D3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H26O7/c1-24-18-7-15(8-19(25-2)21(18)26-3)10-22(11-20(23)27-12-22)9-14-4-5-16-17(6-14)29-13-28-16/h4-8,20,23H,9-13H2,1-3H3InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3
Mol Wt
402.4430000000002
Smiles
COC1=CC(=CC(=C1OC)OC)CC2(CC(OC2)O)CC3=CC4=C(C=C3)OCO4COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4
Mol Log P
2.8073000000000012.951400000000001
Version
v1,v2v2
In Ch Ikey
SOCNBZCAGNYAED-UHFFFAOYSA-NTVGVNHRRRDJIGA-UHFFFAOYSA-N
Ob Score
48.79148.7910315348.791032
Suppress
0
Tcm Name
荜澄茄
Tcm Name2
BI CHENG QIE
Mol2 Path
/TCM_database/2007_3d_all/03851.mol2
Reference
4797
Num Hdonors
1
Tcm Name En
Cubeba Pepper
Drug Likeness
0.763
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)CC2(CC(OC2)O)CC3=CC4=C(C=C3)OCO4COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4
Molecule Weight
402.48
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2(CC(OC2)O)CC3=CC4=C(C=C3)OCO4COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4
Herb Alias Names
86992-94-12-Furanol, 4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-CHEMBL476708SCHEMBL15783195CHEBI:168832DTXSID3011274469-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol
Molecular Weight
402.170
Molecular Weight
402.4 g/mol
Molecular Formula
C22H26O7
Molecular Formula
C22H26O7
Molecular Formula
C22H26O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.2800.386
Quantitative Estimate Of Drug Likeness（Qed）
0.763