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
- 24469
- Core Entity Id
- 30386
- Source Entity Count
- 1
- Preferred Name
- Leucophyllin e
- Name En
- Pubchem Id
- 139038401
- Smiles Canonical
- CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=C(C=C7C(=C6)C(=C8CC9(CCCN(C9)C8=N7)CC)C=C)O.CCOC(=O)C
- Molecular Formula
- C42H52N4O3
- Molecular Weight
- 660.9030
- Inchikey
- KNAFXJRHHQIVLT-AQGXGTRUSA-N
- Inchi
- InChI=1S/C38H44N4O.C4H8O2/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40;1-3-6-4(2)5/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3;3H2,1-2H3/t32-,35-,37+,38+;/m0./s1
- Isomeric Smiles
- CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=C(C=C7C(=C6)C(=C8C[C@]9(CCCN(C9)C8=N7)CC)C=C)O.CCOC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7427
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucophyllin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucophyllin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucophyllin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leucophyllin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Leucophyllidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Leucophyllidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucophylline
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-LeucophyllidineLeucophylline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033011
Tcmid
12717
Pub Chem
139038401
Tcmbank
TCMBANKIN039582
Etcm Ingredient
Leucophyllin E
Itcmdb Generated
ITX-INGREDIENT-266153706593
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H44N4O.C4H8O2/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40;1-3-6-4(2)5/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3;3H2,1-2H3/t32-,35-,37+,38+;/m0./s1
Mol Wt
660.9030000000004
Smiles
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=C(C=C7C(=C6)C(=C8CC9(CCCN(C9)C8=N7)CC)C=C)O.CCOC(=O)C
Mol Log P
8.742700000000005
In Ch Ikey
KNAFXJRHHQIVLT-AQGXGTRUSA-N
Mol2 Path
/TCM_database/2007_3d_all/12723.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.216
Num Hacceptors
7
Isomeric Smiles
CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=C(C=C7C(=C6)C(=C8C[C@]9(CCCN(C9)C8=N7)CC)C=C)O.CCOC(=O)C
Canonical Smiles
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=C(C=C7C(=C6)C(=C8CC9(CCCN(C9)C8=N7)CC)C=C)O.CCOC(=O)C
Herb Alias Names
Leucophylline(-)-Leucophyllidine
Molecular Weight
434.230
Molecular Weight
660.9 g/mol
Molecular Formula
C24H34O7
Molecular Formula
C42H52N4O3
Molecular Formula
C42H52N4O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.836
Quantitative Estimate Of Drug Likeness（Qed）
0.506