Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10517
- Core Entity Id
- 14852
- Source Entity Count
- 1
- Preferred Name
- Alstomicine
- Name En
- Pubchem Id
- 101730878
- Smiles Canonical
- CC(=O)CC1CC2C3=C(CC(C1CO)N2C)C4=CC=CC=C4N3C
- Molecular Formula
- C20H26N2O2
- Molecular Weight
- 326.4400
- Inchikey
- TZOJRHPFRKYYBI-ZQNRLITLSA-N
- Inchi
- InChI=1S/C20H26N2O2/c1-12(24)8-13-9-19-20-15(10-18(21(19)2)16(13)11-23)14-6-4-5-7-17(14)22(20)3/h4-7,13,16,18-19,23H,8-11H2,1-3H3/t13-,16-,18-,19-/m1/s1
- Isomeric Smiles
- CC(=O)C[C@@H]1C[C@@H]2C3=C(C[C@H]([C@@H]1CO)N2C)C4=CC=CC=C4N3C
- Cas Id
- Ob Score
- Mol Logp
- 2.6834
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstomicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alstomicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstomicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alstomicine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015766
Npass
NPC279345
Tcmid
997
Pub Chem
101730878
Tcmbank
TCMBANKIN044293
Etcm Ingredient
Alstomicine
Itcmdb Generated
ITX-INGREDIENT-B5F96FCC94A7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26N2O2/c1-12(24)8-13-9-19-20-15(10-18(21(19)2)16(13)11-23)14-6-4-5-7-17(14)22(20)3/h4-7,13,16,18-19,23H,8-11H2,1-3H3/t13-,16-,18-,19-/m1/s1
Mol Wt
326.4400000000001
Smiles
CC(=O)CC1CC2C3=C(CC(C1CO)N2C)C4=CC=CC=C4N3C
Mol Log P
2.683400000000001
In Ch Ikey
TZOJRHPFRKYYBI-ZQNRLITLSA-N
Mol2 Path
/TCM_database/2007_3d_all/00997.mol2
Reference
3020
Num Hdonors
1
Drug Likeness
0.943
Num Hacceptors
4
Isomeric Smiles
CC(=O)C[C@@H]1C[C@@H]2C3=C(C[C@H]([C@@H]1CO)N2C)C4=CC=CC=C4N3C
Canonical Smiles
CC(=O)CC1CC2C3=C(CC(C1CO)N2C)C4=CC=CC=C4N3C
Molecular Weight
326.200
Molecular Weight
326.4 g/mol
Molecular Formula
C20H26N2O2
Molecular Formula
C20H26N2O2
Molecular Formula
C20H26N2O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.943