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
- 10523
- Core Entity Id
- 14859
- Source Entity Count
- 1
- Preferred Name
- Alstonoxine b
- Name En
- Pubchem Id
- 15884899
- Smiles Canonical
- CC(CC1CC2C3(CC(C1CO)N2)C4=CC=CC=C4N(C3=O)C)O
- Molecular Formula
- C19H26N2O3
- Molecular Weight
- 330.4280
- Inchikey
- XPPHWJNQDGTLDY-YMARCJDLSA-N
- Inchi
- InChI=1S/C19H26N2O3/c1-11(23)7-12-8-17-19(9-15(20-17)13(12)10-22)14-5-3-4-6-16(14)21(2)18(19)24/h3-6,11-13,15,17,20,22-23H,7-10H2,1-2H3/t11?,12-,13-,15+,17+,19+/m1/s1
- Isomeric Smiles
- CC(C[C@@H]1C[C@H]2[C@]3(C[C@@H]([C@@H]1CO)N2)C4=CC=CC=C4N(C3=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0306
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstonoxine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alstonoxine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alstonoxine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstonoxine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大叶糖胶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TANG JIAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deviltree Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶糖胶树DA YE TANG JIAO SHUDeviltree Alstonia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015775
Npass
NPC69505
Tcmid
1004
Pub Chem
15884899
Tcmbank
TCMBANKIN037328
Etcm Ingredient
Alstonoxine B
Itcmdb Generated
ITX-INGREDIENT-6FF694649C2C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26N2O3/c1-11(23)7-12-8-17-19(9-15(20-17)13(12)10-22)14-5-3-4-6-16(14)21(2)18(19)24/h3-6,11-13,15,17,20,22-23H,7-10H2,1-2H3/t11?,12-,13-,15+,17+,19+/m1/s1
Mol Wt
330.4280000000001
Mol Log P
1.0306
In Ch Ikey
XPPHWJNQDGTLDY-YMARCJDLSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/01004.mol2
Reference
3020
Num Hdonors
3
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.774
Num Hacceptors
4
Isomeric Smiles
CC(C[C@@H]1C[C@H]2[C@]3(C[C@@H]([C@@H]1CO)N2)C4=CC=CC=C4N(C3=O)C)O
Canonical Smiles
CC(CC1CC2C3(CC(C1CO)N2)C4=CC=CC=C4N(C3=O)C)O
Molecular Weight
330.190
Molecular Weight
330.4 g/mol
Molecular Formula
C19H26N2O3
Molecular Formula
C19H26N2O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.774