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
- 17995
- Core Entity Id
- 23178
- Source Entity Count
- 1
- Preferred Name
- Elliptifoline
- Name En
- Pubchem Id
- 11802113
- Smiles Canonical
- CC=C(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
- Molecular Formula
- C36H40N2O8
- Molecular Weight
- 628.7220
- Inchikey
- VRXIZYQZACJUDE-AOHDHECJSA-N
- Inchi
- InChI=1S/C36H40N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h6-9,11-12,14-17,19-20,28-29,31,34,41-42H,10,13,18H2,1-5H3,(H,37,39)/b21-6+/t28-,29+,31-,34-,35-,36-/m0/s1
- Isomeric Smiles
- C/C=C(\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)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
- Cas Id
- Ob Score
- Mol Logp
- 3.9933
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elliptifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Elliptifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elliptifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
elliptifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-N-((2S)-1-((1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-triene-11-carbonyl)pyrrolidin-2-yl)-2-methylbut-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbut-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
319917-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
319917-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506868
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506868
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-N-((2S)-1-((1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-triene-11-carbonyl)pyrrolidin-2-yl)-2-methylbut-2-enamide(E)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbut-2-enamide319917-12-9CHEMBL506868
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025013
Npass
NPC79130
Tcmid
6759
Pub Chem
11802113
Tcmbank
TCMBANKIN041984
Etcm Ingredient
Elliptifoline
Itcmdb Generated
ITX-INGREDIENT-98ED4E5343A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H40N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h6-9,11-12,14-17,19-20,28-29,31,34,41-42H,10,13,18H2,1-5H3,(H,37,39)/b21-6+/t28-,29+,31-,34-,35-,36-/m0/s1
Mol Wt
628.7220000000003
Smiles
CC=C(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
Mol Log P
3.993300000000004
In Ch Ikey
VRXIZYQZACJUDE-AOHDHECJSA-N
Mol2 Path
/TCM_database/2007_3d_all/06760.mol2
Reference
3031
Num Hdonors
3
Drug Likeness
0.32
Num Hacceptors
8
Isomeric Smiles
C/C=C(\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)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
Canonical Smiles
CC=C(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
Herb Alias Names
(E)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbut-2-enamide(E)-N-((2S)-1-((1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-triene-11-carbonyl)pyrrolidin-2-yl)-2-methylbut-2-enamideCHEMBL506868319917-12-9
Molecular Weight
628.280
Molecular Weight
628.7 g/mol
Molecular Formula
C36H40N2O8
Molecular Formula
C36H40N2O8
Molecular Formula
C36H40N2O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.320