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
- 24468
- Core Entity Id
- 30385
- Source Entity Count
- 1
- Preferred Name
- Leucophyllin d
- Name En
- Pubchem Id
- 101938884
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)OC(=O)C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- CUCNENMUNUSTEG-LYVLPCRDSA-N
- Inchi
- InChI=1S/C26H36O9/c1-11-15-8-16(30)20-25(7)18(34-13(3)28)9-17(33-12(2)27)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]2O)OC(=O)C)C(=O)C4=C)O)C)(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7208
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucophyllin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucophyllin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leucophyllin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leucophyllin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033010
Npass
NPC44958
Tcmid
12716
Pub Chem
101938884
Tcmbank
TCMBANKIN043718
Etcm Ingredient
Leucophyllin D
Itcmdb Generated
ITX-INGREDIENT-762471445758
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-11-15-8-16(30)20-25(7)18(34-13(3)28)9-17(33-12(2)27)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1
Mol Wt
492.5650000000003
Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)OC(=O)C
Mol Log P
1.7208
In Ch Ikey
CUCNENMUNUSTEG-LYVLPCRDSA-N
Mol2 Path
/TCM_database/2007_3d_all/12722.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.343
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]2O)OC(=O)C)C(=O)C4=C)O)C)(C)C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)OC(=O)C
Molecular Weight
492.240
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.343