Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18668
- Core Entity Id
- 23927
- Source Entity Count
- 1
- Preferred Name
- Ethoxyclusin
- Name En
- Pubchem Id
- 44575400
- Smiles Canonical
- CCOC1=CC(=CC2=C1OCO2)CC3COC(C3CC4=CC(=C(C(=C4)OC)OC)OC)O
- Molecular Formula
- C24H30O8
- Molecular Weight
- 446.4960
- Inchikey
- PPKABVGOUVBEEX-HSQXHLSASA-N
- Inchi
- InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1
- Isomeric Smiles
- CCOC1=CC(=CC2=C1OCO2)C[C@H]3COC([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2060
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethoxyclusin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethoxyclusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethoxyclusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethoxyclusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethoxyclusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethoxyclusin
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-((7-ethoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-4-((7-ethoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
93395-17-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
93395-17-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259872
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259872
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL480295
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL480295
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荜澄茄BI CHENG QIECubeba Pepper(3R,4R)-4-((7-ethoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol93395-17-6BDBM50259872CHEMBL480295
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025846
Npass
NPC226547
Tcmid
7399
Sym Map
SMIT23848
Pub Chem
44575400
Tcmbank
TCMBANKIN048636
Etcm Ingredient
Ethoxyclusin
Itcmdb Generated
ITX-INGREDIENT-09B00A0412E6ITX-INGREDIENT-626339B4EA54
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1
Mol Wt
446.4960000000002
Mol Log P
3.206000000000003
Version
v2
In Ch Ikey
PPKABVGOUVBEEX-HSQXHLSASA-N
Suppress
0
Tcm Name
荜澄茄
Tcm Name2
BI CHENG QIE
Mol2 Path
/TCM_database/2007_3d_all/07400.mol2
Reference
4797
Num Hdonors
1
Tcm Name En
Cubeba Pepper
Drug Likeness
0.629
Num Hacceptors
8
Isomeric Smiles
CCOC1=CC(=CC2=C1OCO2)C[C@H]3COC([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O
Canonical Smiles
CCOC1=CC(=CC2=C1OCO2)CC3COC(C3CC4=CC(=C(C(=C4)OC)OC)OC)O
Herb Alias Names
CHEMBL480295(3R,4R)-4-((7-ethoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol(3R,4R)-4-[(7-ethoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-olBDBM5025987293395-17-6
Molecular Weight
430.200
Molecular Weight
446.5 g/mol
Molecular Formula
C24H30O7
Molecular Formula
C24H30O8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.395
Quantitative Estimate Of Drug Likeness（Qed）
0.599