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
- 10516
- Core Entity Id
- 14851
- Source Entity Count
- 1
- Preferred Name
- Alstomaline
- Name En
- Pubchem Id
- 101730875
- Smiles Canonical
- CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N=C5C4=CC(=O)C=C5
- Molecular Formula
- C20H22N2O3
- Molecular Weight
- 338.4070
- Inchikey
- LKDWBLMHMZGRGJ-XPYWRKITSA-N
- Inchi
- InChI=1S/C20H22N2O3/c1-3-12-11-22-9-8-19-15-10-13(23)4-5-16(15)21-20(19,22)7-6-14(12)17(19)18(24)25-2/h3-5,10,14,17H,6-9,11H2,1-2H3/b12-3+/t14-,17?,19-,20+/m0/s1
- Isomeric Smiles
- C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1C3C(=O)OC)N=C5C4=CC(=O)C=C5
- Cas Id
- Ob Score
- Mol Logp
- 2.0538
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstomaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstomaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alstomaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alstomaline
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
HBIN015765
Npass
NPC107110
Tcmid
996
Pub Chem
101730875
Tcmbank
TCMBANKIN043945
Etcm Ingredient
Alstomaline
Itcmdb Generated
ITX-INGREDIENT-3F5B9837C56F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N2O3/c1-3-12-11-22-9-8-19-15-10-13(23)4-5-16(15)21-20(19,22)7-6-14(12)17(19)18(24)25-2/h3-5,10,14,17H,6-9,11H2,1-2H3/b12-3+/t14-,17?,19-,20+/m0/s1
Mol Wt
338.407
Mol Log P
2.0538
In Ch Ikey
LKDWBLMHMZGRGJ-XPYWRKITSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/00996.mol2
Reference
3020
Num Hdonors
0
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.417
Num Hacceptors
5
Isomeric Smiles
C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1C3C(=O)OC)N=C5C4=CC(=O)C=C5
Canonical Smiles
CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N=C5C4=CC(=O)C=C5
Molecular Weight
338.160
Molecular Weight
338.4 g/mol
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.417