Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27251
- Core Entity Id
- 33475
- Source Entity Count
- 1
- Preferred Name
- (?)-n-demethylcrychine
- Name En
- Pubchem Id
- 11012304
- Smiles Canonical
- C1C2C3=CC4=C(C=C3CC(N2)C5=CC6=C(C=C51)OCO6)OCO4
- Molecular Formula
- C18H15NO4
- Molecular Weight
- 309.3210
- Inchikey
- QFWIRSVIYQGEPI-KBPBESRZSA-N
- Inchi
- InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1
- Isomeric Smiles
- C1[C@H]2C3=CC4=C(C=C3C[C@H](N2)C5=CC6=C(C=C51)OCO6)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.6282
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.8110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-N-Demethylcrychine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-n-demethylcrychine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-n-demethylcrychine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-N-Demethylcrychine
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
NS00010481
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00010481
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7999291
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7999291
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-N-Demethylcrychine(−)-N-Demethylcrychine厚壳桂HOU KE GUIChinese CryptocaryaNS00010481SCHEMBL7999291
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036488
Npass
NPC289795
Tcmid
5068
Pub Chem
11012304
Tcmbank
TCMBANKIN025051
Etcm Ingredient
(-)-N-Demethylcrychine
Itcmdb Generated
ITX-INGREDIENT-602FD4D8C9EAITX-INGREDIENT-E193E326A9D1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1
Mol Wt
309.3210000000001
Mol Log P
2.628200000000001
In Ch Ikey
QFWIRSVIYQGEPI-KBPBESRZSA-N
Tcm Name
厚壳桂
Tcm Name2
HOU KE GUI
Mol2 Path
/TCM_database/2007_3d_all/05069.mol2
Reference
3092
Num Hdonors
1
Tcm Name En
Chinese Cryptocarya
Drug Likeness
0.811
Num Hacceptors
5
Isomeric Smiles
C1[C@H]2C3=CC4=C(C=C3C[C@H](N2)C5=CC6=C(C=C51)OCO6)OCO4
Canonical Smiles
C1C2C3=CC4=C(C=C3CC(N2)C5=CC6=C(C=C51)OCO6)OCO4
Herb Alias Names
SCHEMBL7999291NS00010481
Molecular Weight
309.100
Molecular Formula
C18H15NO4
Molecular Formula
C18H15NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.811