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
- 24478
- Core Entity Id
- 30396
- Source Entity Count
- 1
- Preferred Name
- Leueantine a
- Name En
- Pubchem Id
- 101235456
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C=CC7=CC=CC=C7)OC)OC)O)COC
- Molecular Formula
- C36H49NO9
- Molecular Weight
- 639.7860
- Inchikey
- GEEMTDQCJBQOPP-TXYMQOQBSA-N
- Inchi
- InChI=1S/C36H49NO9/c1-7-37-18-34(19-41-3)25(39)16-26(43-5)36-23-15-22-24(42-4)17-35(28(23)30(22)45-20(2)38,29(33(36)37)31(44-6)32(34)36)46-27(40)14-13-21-11-9-8-10-12-21/h8-14,22-26,28-33,39H,7,15-19H2,1-6H3/b14-13+/t22-,23-,24+,25-,26+,28-,29+,30+,31+,32-,33-,34+,35-,36+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 2.9620
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leueantine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leueantine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leueantine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leueantine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
爪盔瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHUA KUI GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Unguiculate Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
爪盔瓜叶乌头ZHUA KUI GUA YE WU TOUUnguiculate Hemsley Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033021
Npass
NPC110304
Tcmid
12722
Pub Chem
101235456
Tcmbank
TCMBANKIN038779
Etcm Ingredient
Leueantine A
Itcmdb Generated
ITX-INGREDIENT-6A248E6B0ACE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H49NO9/c1-7-37-18-34(19-41-3)25(39)16-26(43-5)36-23-15-22-24(42-4)17-35(28(23)30(22)45-20(2)38,29(33(36)37)31(44-6)32(34)36)46-27(40)14-13-21-11-9-8-10-12-21/h8-14,22-26,28-33,39H,7,15-19H2,1-6H3/b14-13+/t22-,23-,24+,25-,26+,28-,29+,30+,31+,32-,33-,34+,35-,36+/m1/s1
Mol Wt
639.7860000000003
Mol Log P
2.962000000000001
In Ch Ikey
GEEMTDQCJBQOPP-TXYMQOQBSA-N
Tcm Name
爪盔瓜叶乌头
Tcm Name2
ZHUA KUI GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/12728.mol2
Reference
4678
Num Hdonors
1
Tcm Name En
Unguiculate Hemsley Monkshood
Drug Likeness
0.303
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C=CC7=CC=CC=C7)OC)OC)O)COC
Molecular Weight
639.340
Molecular Weight
639.8 g/mol
Molecular Formula
C36H49NO9
Molecular Formula
C36H49NO9
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.303