Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5938
- Core Entity Id
- 9783
- Source Entity Count
- 1
- Preferred Name
- 4-epiaglain a
- Name En
- Pubchem Id
- 101118316
- Smiles Canonical
- CCC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6
- Molecular Formula
- C38H44N2O9
- Molecular Weight
- 672.7750
- Inchikey
- HCNJABPCRMQADU-OIDMKLBVSA-N
- Inchi
- InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22?,30-,31+,33-,36-,37-,38-/m0/s1
- Isomeric Smiles
- CCC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6
- Cas Id
- Ob Score
- Mol Logp
- 4.6440
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Epiaglain A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-epiaglain a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-epiaglain a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
椭圆米仔兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUE YUAN MI ZI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Elliptic Aglaia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-((2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-trien-12-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
372119-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
372119-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL390233
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL390233
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
椭圆米仔兰TUE YUAN MI ZI LANElliptic Aglaia*((1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-((2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-trien-12-yl) acetate372119-00-1CHEMBL390233[(1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010355
Tcmid
6823
Pub Chem
10111831644430534
Tcmbank
TCMBANKIN039078
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22?,30-,31+,33-,36-,37-,38-/m0/s1
Mol Wt
672.7750000000003
Mol Log P
4.644000000000004
In Ch Ikey
HCNJABPCRMQADU-OIDMKLBVSA-N
Tcm Name
椭圆米仔兰
Tcm Name2
TUE YUAN MI ZI LAN
Mol2 Path
/TCM_database/2007_3d_all/06824.mol2
Reference
4127
Num Hdonors
2
Tcm Name En
Elliptic Aglaia*
Drug Likeness
0.296
Num Hacceptors
9
Isomeric Smiles
CCC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6
Canonical Smiles
CCC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6
Herb Alias Names
((1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-((2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-trien-12-yl) acetate[(1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetateCHEMBL390233372119-00-1
Molecular Weight
672.8 g/mol
Molecular Formula
C38H44N2O9
Num Rotatable Bonds
10