Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17534
- Core Entity Id
- 22660
- Source Entity Count
- 1
- Preferred Name
- Domesticine
- Name En
- Pubchem Id
- 164611
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
- Molecular Formula
- C19H19NO4
- Molecular Weight
- 325.3640
- Inchikey
- ZMNSHBTYBQNBPV-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8816
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Domesticine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Domesticine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Domesticine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
domesticine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-DOMESTICINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-DOMESTICINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
476-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
96P7649HX8
Role
alias
Source
HERB_v2
Preferred
No
Name
96P7649HX8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3824
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3824
Role
alias
Source
HERB_v2
Preferred
No
Name
D-DOMESTICINE
Role
alias
Source
HERB_v2
Preferred
No
Name
D-DOMESTICINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DOMESTICINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
DOMESTICINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nordomesticine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nordomesticine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-96P7649HX8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-96P7649HX8
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-DOMESTICINE(12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol476-71-196P7649HX8CCRIS 3824D-DOMESTICINEDOMESTICINE [MI]NordomesticineUNII-96P7649HX8
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024405
Npass
NPC199465
Tcmid
6551
Tcm Id
128021398613987224654742
Pub Chem
164611
Tcmbank
TCMBANKIN026224
Etcm Ingredient
Domesticine
Itcmdb Generated
ITX-INGREDIENT-D690663EFF9C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
Mol Wt
325.3640000000001
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
Mol Log P
2.881600000000001
In Ch Ikey
ZMNSHBTYBQNBPV-ZDUSSCGKSA-N
Num Hdonors
1
Drug Likeness
0.874
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
Herb Alias Names
476-71-196P7649HX8(12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-olCCRIS 3824NordomesticineUNII-96P7649HX8D-DOMESTICINEDOMESTICINE [MI](+)-DOMESTICINE
Molecular Weight
325.130
Molecular Weight
325.4 g/mol
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.874