Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18583
- Core Entity Id
- 23832
- Source Entity Count
- 1
- Preferred Name
- Eschscholtzidine
- Name En
- Pubchem Id
- 442222
- Smiles Canonical
- CN1C2CC3=CC4=C(C=C3C1CC5=CC(=C(C=C25)OC)OC)OCO4
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- YTZIQRTXKBDFKM-HOTGVXAUSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1
- Isomeric Smiles
- CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 3.2589
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Eschscholtzidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Eschscholtzidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eschscholtzidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eschscholtzidine
Role
preferred
Source
HERB_v2
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
(1S,12S)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,12S)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
6451-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6451-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09426
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09426
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4850
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4850
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1621815
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1621815
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30983079
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30983079
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14886118
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14886118
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Eschscholtzidine厚壳桂HOU KE GUIChinese Cryptocarya(1S,12S)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole6451-67-8C09426CHEBI:4850CHEMBL1621815DTXSID30983079SCHEMBL14886118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025741
Tcmid
33038
Pub Chem
442222
Tcmbank
TCMBANKIN012530TCMBANKIN016503
Etcm Ingredient
(+)-Eschscholtzidine
Itcmdb Generated
ITX-INGREDIENT-2C9AE7457205ITX-INGREDIENT-F5888109CBAA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1
Mol Wt
339.3910000000001
Smiles
CN1C2CC3=CC4=C(C=C3C1CC5=CC(=C(C=C25)OC)OC)OCO4
Mol Log P
3.258900000000002
In Ch Ikey
YTZIQRTXKBDFKM-HOTGVXAUSA-N
Tcm Name
厚壳桂
Tcm Name2
HOU KE GUI
Mol2 Path
/TCM_database/2007_3d_all/07359.mol2
Reference
3092
Num Hdonors
0
Tcm Name En
Chinese Cryptocarya
Drug Likeness
0.84
Num Hacceptors
5
Isomeric Smiles
CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4
Canonical Smiles
CN1C2CC3=CC4=C(C=C3C1CC5=CC(=C(C=C25)OC)OC)OCO4
Herb Alias Names
6451-67-8CHEBI:4850(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine(1S,12S)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxoleC09426CHEMBL1621815SCHEMBL14886118DTXSID30983079
Molecular Weight
337.170
Molecular Weight
339.4 g/mol
Molecular Formula
C21H23NO3
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.838