Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22355
- Core Entity Id
- 28033
- Source Entity Count
- 1
- Preferred Name
- Isoamuronine
- Name En
- Pubchem Id
- 12306127
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC34CCC(=O)C=C4)OC)OC
- Molecular Formula
- C19H23NO3
- Molecular Weight
- 313.3970
- Inchikey
- WTVDRHSULHNSJV-KUHUBIRLSA-N
- Inchi
- InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3/t14-,19+/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC(=O)C=C4)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7934
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoamuronine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoamuronine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoamuronine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoamuronine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚壳桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU KE GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Cryptocarya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Amuronine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
amuronine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
厚壳桂HOU KE GUIChinese CryptocaryaAmuronine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030408HBIN015931
Npass
NPC159823
Tcmid
112141101
Pub Chem
1230612712306126
Tcmbank
TCMBANKIN043209TCMBANKIN045790
Etcm Ingredient
IsoamuronineAmuronine
Itcmdb Generated
ITX-INGREDIENT-3AC020CE8B94ITX-INGREDIENT-164069F58578
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3/t14-,19+/m1/s1
Mol Wt
313.397
Smiles
CN1CCC2=CC(=C(C3=C2C1CC34CCC(=O)C=C4)OC)OC
Mol Log P
2.793400000000001
In Ch Ikey
WTVDRHSULHNSJV-KUHUBIRLSA-N
Tcm Name
厚壳桂
Tcm Name2
HOU KE GUI
Mol2 Path
/TCM_database/2007_3d_all/11217.mol2
Reference
3092
Num Hdonors
0
Tcm Name En
Chinese Cryptocarya
Drug Likeness
0.841
Num Hacceptors
4
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC(=O)C=C4)OC)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC34CCC(=O)C=C4)OC)OC
Molecular Weight
313.170
Molecular Weight
313.4 g/mol
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.841