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: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25190
- Core Entity Id
- 31192
- Source Entity Count
- 1
- Preferred Name
- Lycoctonine
- Name En
- Pubchem Id
- 11972492
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO
- Molecular Formula
- C25H41NO7
- Molecular Weight
- 467.6030
- Inchikey
- YOTUXHIWBVZAJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3
- Isomeric Smiles
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO
- Cas Id
- Ob Score
- 9.9350
- Mol Logp
- 0.2710
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycoctonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycoctonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lycoctonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycoctonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lycoctonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
26000-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
26000-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1.alpha.,6.beta.,14.alpha.,16.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-7, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1.alpha.,6.beta.,14.alpha.,16.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1975737
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1975737
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC268791
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC268791
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD118175
Role
alias
Source
HERB_v2
Preferred
No
Name
PD118175
Role
alias
Source
itcmdb_public
Preferred
No
Name
Royline
Role
alias
Source
HERB_v2
Preferred
No
Name
Royline
Role
alias
Source
itcmdb_public
Preferred
No
Name
lycoctonine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol26000-17-9Aconitane-7, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1.alpha.,6.beta.,14.alpha.,16.beta.)-CHEMBL1975737NSC268791PD118175Royline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033938
Tcmid
13182
Tcmsp
MOL005418
Sym Map
SMIT07179
Pub Chem
1197249214615839615558864236411144417464976665254585215750622176956004919303559813702299924
Tcmbank
TCMBANKIN029905
Etcm Ingredient
Lycoctonine
Itcmdb Generated
ITX-INGREDIENT-785B48038744
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3
Mol Wt
467.6030000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO
Mol Log P
0.2710000000000021
Version
v1,v2
In Ch Ikey
YOTUXHIWBVZAJQ-UHFFFAOYSA-N
Ob Score
9.9359.9352317059.935232
Suppress
0
Num Hdonors
3
Drug Likeness
0.512
Num Hacceptors
8
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO
Molecule Weight
467.67
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO
Herb Alias Names
Royline26000-17-911-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diolNSC268791CHEMBL1975737PD118175Aconitane-7, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1.alpha.,6.beta.,14.alpha.,16.beta.)-
Molecular Weight
467.290
Molecular Weight
467.6 g/mol
Molecular Formula
C25H41NO7
Molecular Formula
C25H41NO7
Molecular Formula
C25H41NO7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.512