Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11710
- Core Entity Id
- 16185
- Source Entity Count
- 1
- Preferred Name
- Asterin b
- Name En
- Pubchem Id
- 15908860
- Smiles Canonical
- CNC1CCC2(C3CC4=C5C2(C1OC5=CC=C4)CCN3CC6CC6)O
- Molecular Formula
- C21H28N2O2
- Molecular Weight
- 340.4670
- Inchikey
- IZNOKZPHSQQAEO-ZPMJSYDFSA-N
- Inchi
- InChI=1S/C21H28N2O2/c1-22-15-7-8-21(24)17-11-14-3-2-4-16-18(14)20(21,19(15)25-16)9-10-23(17)12-13-5-6-13/h2-4,13,15,17,19,22,24H,5-12H2,1H3/t15-,17+,19-,20-,21+/m0/s1
- Isomeric Smiles
- CN[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=CC=C4)CCN3CC6CC6)O
- Cas Id
- 151964-52-2
- Ob Score
- 8.9840
- Mol Logp
- 1.8387
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asterin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asterin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asterin a; me ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asterin a; me ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asterin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asterin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asterin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
asterin a; me ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL7894315
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7894315
Role
alias
Source
itcmdb_public
Preferred
No
Name
asterin b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Asterin a; me esterSCHEMBL7894315
Cross References
Trusted external identifiers retained for this final record.
Cas
151964-52-2
Herb
HBIN017184HBIN017185
Tcmid
1923
Tcmsp
MOL010452
Sym Map
SMIT11503SMIT14398
Tcm Id
6555
Pub Chem
15908860
Tcmbank
TCMBANKIN003255TCMBANKIN039030
Etcm Ingredient
Asterin B
Itcmdb Generated
ITX-INGREDIENT-B73B944203DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28N2O2/c1-22-15-7-8-21(24)17-11-14-3-2-4-16-18(14)20(21,19(15)25-16)9-10-23(17)12-13-5-6-13/h2-4,13,15,17,19,22,24H,5-12H2,1H3/t15-,17+,19-,20-,21+/m0/s1
Mol Wt
340.4670000000001
Cas Id
151964-52-2
Smiles
CNC1CCC2(C3CC4=C5C2(C1OC5=CC=C4)CCN3CC6CC6)O
Mol Log P
1.8387
Version
v1,v2
In Ch Ikey
IZNOKZPHSQQAEO-ZPMJSYDFSA-N
Ob Score
8.9848.9842328658.984233
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/01923.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.881
Num Hacceptors
4
Isomeric Smiles
CN[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=CC=C4)CCN3CC6CC6)O
Molecule Weight
545.66
Canonical Smiles
CNC1CCC2(C3CC4=C5C2(C1OC5=CC=C4)CCN3CC6CC6)O
Molecular Weight
545.250
Molecular Weight
545.58
Molecule Formula
C26H35N5O8
Molecular Formula
C26H35N5O8
Molecular Formula
C26H35N5O8
Molecular Formula
C21H28N2O2C26H35N5O8
Num Rotatable Bonds
3
Link Ingredient Id
11503.0
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.143