Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 22Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15493
- Core Entity Id
- 20389
- Source Entity Count
- 1
- Preferred Name
- Cubebininolide
- Name En
- Pubchem Id
- 13916150
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC
- Molecular Formula
- C24H30O8
- Molecular Weight
- 446.4960
- Inchikey
- VUNCHONBJWJYID-DLBZAZTESA-N
- Inchi
- InChI=1S/C24H30O8/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/h9-12,16-17H,7-8,13H2,1-6H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC
- Cas Id
- Ob Score
- 34.1798
- Mol Logp
- 3.3126
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Cubebininolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Cubebininolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-Cubebininolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(?)-cubebininolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-cubebininolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cubebininolide
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
(-)-Cordigerine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Cordigerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cubebininolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cubebininolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis(3,4,5-Trimethoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis(3,4,5-Trimethoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-Dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-Dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
117407-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
117407-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
93395-16-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
93395-16-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259868
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259868
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191572
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191572
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479314
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordigerin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordigerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401153719
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401153719
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70433624
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70433624
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7441349
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7441349
Role
alias
Source
itcmdb_public
Preferred
No
Name
VUNCHONBJWJYID-DLBZAZTESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
VUNCHONBJWJYID-DLBZAZTESA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
VUNCHONBJWJYID-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
VUNCHONBJWJYID-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-Cubebininolide(-)-Cubebininolide荜澄茄BI CHENG QIECubeba Pepper(-)-Cordigerine(3R,4R)-3,4-bis(3,4,5-Trimethoxybenzyl)dihydrofuran-2(3H)-one(3R,4R)-Dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone117407-00-82(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one93395-16-5BDBM50259868CHEBI:191572CHEMBL479314CordigerinDTXSID401153719DTXSID70433624SCHEMBL7441349VUNCHONBJWJYID-DLBZAZTESA-NVUNCHONBJWJYID-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021828HBIN021829
Npass
NPC72796
Tcmid
4308
Tcmsp
MOL013189
Sym Map
SMIT13876SMIT19907
Pub Chem
139161509981005
Tcmbank
TCMBANKIN010914TCMBANKIN026333TCMBANKIN035115
Etcm Ingredient
(-)-Cubebininolide
Itcmdb Generated
ITX-INGREDIENT-3C6406353DE9ITX-INGREDIENT-47D5CB90BE1BITX-INGREDIENT-C2203FFE56D1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O8/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/h9-12,16-17H,7-8,13H2,1-6H3InChI=1S/C24H30O8/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/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17+/m0/s1
Mol Wt
446.4960000000002
Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC
Mol Log P
3.312600000000002
Version
v1,v2v2
In Ch Ikey
VUNCHONBJWJYID-DLBZAZTESA-NVUNCHONBJWJYID-UHFFFAOYSA-N
Ob Score
34.17983834.18
Suppress
0
Tcm Name
荜澄茄
Tcm Name2
BI CHENG QIE
Mol2 Path
/TCM_database/2007_3d_all/04309.mol2
Reference
4797
Num Hdonors
0
Tcm Name En
Cubeba Pepper
Drug Likeness
0.514
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OCCOC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC
Molecule Weight
446.54
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC
Herb Alias Names
3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-oneCordigerin117407-00-82(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-SCHEMBL7441349DTXSID70433624CHEBI:191572VUNCHONBJWJYID-UHFFFAOYSA-N93395-16-5
Molecular Weight
446.190
Molecular Weight
446.5 g/mol
Molecular Formula
C24H30O8
Molecular Formula
C24H30O8
Molecular Formula
C24H30O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.097
Quantitative Estimate Of Drug Likeness（Qed）
0.514