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
- 18569
- Core Entity Id
- 23817
- Source Entity Count
- 1
- Preferred Name
- Erythrosuamine
- Name En
- Pubchem Id
- 125033513
- Smiles Canonical
- CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=CC(=O)O)C
- Molecular Formula
- C21H26O4
- Molecular Weight
- 342.4350
- Inchikey
- BXYNPSUFUJLXBQ-FLVCUREISA-N
- Inchi
- InChI=1S/C21H26O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h9-10,15-16,19H,3-8,11H2,1-2H3,(H,24,25)/b13-10+/t15-,16-,19+,20+,21+/m1/s1
- Isomeric Smiles
- C[C@]12CCC(=O)C=C1CC[C@H]3[C@H]2C(=O)C[C@@]\4([C@@H]3CC/C4=C\C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7083
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythrosuamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erythrosuamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythrosuamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erythrosuamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
几内亚格木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI NEI YA GE MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-water Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
几内亚格木JI NEI YA GE MURed-water Tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025727
Tcmid
7343
Pub Chem
125033513
Tcmbank
TCMBANKIN044644
Etcm Ingredient
Erythrosuamine
Itcmdb Generated
ITX-INGREDIENT-3D1FDC8200FC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h9-10,15-16,19H,3-8,11H2,1-2H3,(H,24,25)/b13-10+/t15-,16-,19+,20+,21+/m1/s1
Mol Wt
342.4350000000001
Mol Log P
3.708300000000002
In Ch Ikey
BXYNPSUFUJLXBQ-FLVCUREISA-N
Tcm Name
几内亚格木
Tcm Name2
JI NEI YA GE MU
Mol2 Path
/TCM_database/2007_3d_all/07344.mol2
Reference
1521
Num Hdonors
1
Tcm Name En
Red-water Tree
Drug Likeness
0.738
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCC(=O)C=C1CC[C@H]3[C@H]2C(=O)C[C@@]\4([C@@H]3CC/C4=C\C(=O)O)C
Canonical Smiles
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=CC(=O)O)C
Molecular Weight
449.280
Molecular Formula
C25H39NO6
Molecular Formula
C21H26O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.437
Quantitative Estimate Of Drug Likeness（Qed）
0.455