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
- 10513
- Core Entity Id
- 14847
- Source Entity Count
- 1
- Preferred Name
- Alstohentine
- Name En
- Pubchem Id
- 101730877
- Smiles Canonical
- CC1C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)(CO)O
- Molecular Formula
- C21H28N2O3
- Molecular Weight
- 356.4660
- Inchikey
- ZJGGZXMRMJYVBP-TVFJUDNXSA-N
- Inchi
- InChI=1S/C21H28N2O3/c1-12-21(25,11-24)16-9-19-20-14(8-18(22(19)2)15(16)10-26-12)13-6-4-5-7-17(13)23(20)3/h4-7,12,15-16,18-19,24-25H,8-11H2,1-3H3/t12-,15+,16+,18+,19+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@]([C@@H]2C[C@@H]3C4=C(C[C@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8541
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstohentine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstohentine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alstohentine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alstohentine
Role
preferred
Source
ETCM_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
HBIN015763
Npass
NPC183602
Tcmid
994
Pub Chem
101730877
Tcmbank
TCMBANKIN040638
Etcm Ingredient
Alstohentine
Itcmdb Generated
ITX-INGREDIENT-628D074E8573
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28N2O3/c1-12-21(25,11-24)16-9-19-20-14(8-18(22(19)2)15(16)10-26-12)13-6-4-5-7-17(13)23(20)3/h4-7,12,15-16,18-19,24-25H,8-11H2,1-3H3/t12-,15+,16+,18+,19+,21-/m0/s1
Mol Wt
356.4660000000001
Mol Log P
1.8541
In Ch Ikey
ZJGGZXMRMJYVBP-TVFJUDNXSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/00994.mol2
Reference
3020
Num Hdonors
2
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.819
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@]([C@@H]2C[C@@H]3C4=C(C[C@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)(CO)O
Canonical Smiles
CC1C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)(CO)O
Molecular Weight
356.210
Molecular Weight
356.5 g/mol
Molecular Formula
C21H28N2O3
Molecular Formula
C21H28N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.819