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
- 24465
- Core Entity Id
- 30382
- Source Entity Count
- 1
- Preferred Name
- Leucophyllin a
- Name En
- Pubchem Id
- 101938881
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C
- Molecular Formula
- C26H34O9
- Molecular Weight
- 490.5490
- Inchikey
- IHIQZUIHDLSEJE-FYHXSELJSA-N
- Inchi
- InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)17(30)9-18(34-13(3)28)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.9290
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucophyllin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucophyllin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leucophyllin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leucophyllin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033007
Tcmid
12713
Pub Chem
101938881
Tcmbank
TCMBANKIN048553
Etcm Ingredient
Leucophyllin A
Itcmdb Generated
ITX-INGREDIENT-12E292BCB4FD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)17(30)9-18(34-13(3)28)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1
Mol Wt
490.5490000000004
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C
Mol Log P
1.928999999999999
In Ch Ikey
IHIQZUIHDLSEJE-FYHXSELJSA-N
Mol2 Path
/TCM_database/2007_3d_all/12719.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.358
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C
Molecular Weight
490.220
Molecular Weight
490.5 g/mol
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.358