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
- 11854
- Core Entity Id
- 16344
- Source Entity Count
- 1
- Preferred Name
- Austrobailignan-5
- Name En
- Pubchem Id
- 185825
- Smiles Canonical
- CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- QEFJURUMSHPMTC-ZIAGYGMSSA-N
- Inchi
- InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14-/m1/s1
- Isomeric Smiles
- C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC4=C(C=C3)OCO4
- Cas Id
- 55890-23-8
- Ob Score
- 42.5430
- Mol Logp
- 4.2014
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Austrobailignan-5
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Austrobailignan-5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Austrobailignan-5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Austrobailignan-5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
austrobailignan-5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
austrobailignan-5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-Benzodioxole, 5,5'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole, 5,5'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5'-(2,3-Dimethylbutane-1,4-diyl)bis(2H-1,3-benzodioxole)
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5'-(2,3-Dimethylbutane-1,4-diyl)bis(2H-1,3-benzodioxole)
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
55890-23-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
55890-23-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Austrobailignan 5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Austrobailignan 5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL400319
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL400319
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30971294
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30971294
Role
alias
Source
itcmdb_public
Preferred
No
Name
Machilin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Machilin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
machilin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
110269-50-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
9G9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL261367
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0906592
Role
alias
Source
HERB_v2
Preferred
No
Name
G89173
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12431
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzodioxole, 5,5'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis-5,5'-(2,3-Dimethylbutane-1,4-diyl)bis(2H-1,3-benzodioxole)5-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole55890-23-8Austrobailignan 5CHEMBL400319DTXSID30971294Machilin A110269-50-65,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole9G9CHEMBL261367CS-0906592G89173HY-N12431
Cross References
Trusted external identifiers retained for this final record.
Cas
55890-23-8
Herb
HBIN017382HBIN034092
Npass
NPC80241NPC301641
Tcmid
13283
Tcmsp
MOL007985
Sym Map
SMIT09324
Tcm Id
1848723285
Pub Chem
18582510359012
Tcmbank
TCMBANKIN026357TCMBANKIN043357
Etcm Ingredient
austrobailignan-5Machilin A
Itcmdb Generated
ITX-INGREDIENT-5ED04B432DE9ITX-INGREDIENT-05624A36C26F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14-/m1/s1
Mol Wt
326.392
Cas Id
55890-23-8
Smiles
CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4
Mol Log P
4.201400000000003
Version
v1,v2
In Ch Ikey
QEFJURUMSHPMTC-ZIAGYGMSSA-N
Ob Score
42.54342.5431849742.543185
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/13290.mol2
Reference
4927
Num Hdonors
0
Drug Likeness
0.825
Num Hacceptors
4
Isomeric Smiles
C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC4=C(C=C3)OCO4
Molecule Weight
312.39
Canonical Smiles
CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4
Herb Alias Names
55890-23-8Austrobailignan 5CHEMBL400319DTXSID309712945,5'-(2,3-Dimethylbutane-1,4-diyl)bis(2H-1,3-benzodioxole)1,3-Benzodioxole, 5,5'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis-5-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole
Molecular Weight
312.140
Molecular Weight
326.39
Molecular Formula
C19H20O4
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.769
Quantitative Estimate Of Drug Likeness（Qed）
0.837