Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20283
- Core Entity Id
- 25726
- Source Entity Count
- 1
- Preferred Name
- Glaucedine
- Name En
- Pubchem Id
- 101190667
- Smiles Canonical
- CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC)CC)OC)O)O
- Molecular Formula
- C30H49NO8
- Molecular Weight
- 551.7210
- Inchikey
- CKXXSHYXJATMHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3
- Isomeric Smiles
- CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC)CC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8680
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaucedine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glaucedine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glaucedine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glaucedine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黑水翠雀花变种
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI SHUI CUI QUE HUA BIAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potanin Larkspur Variety*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
78039-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
78039-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,14-((2S)-2-methylbutanoate), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,14-((2S)-2-methylbutanoate), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30999291
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30999291
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黑水翠雀花变种HEI SHUI CUI QUE HUA BIAN ZHONGPotanin Larkspur Variety*20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 2-methylbutanoate78039-66-4Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,14-((2S)-2-methylbutanoate), (1alpha,6beta,14alpha,16beta)-DTXSID30999291
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027871
Tcmid
8510
Pub Chem
101190667157147
Tcmbank
TCMBANKIN048555
Etcm Ingredient
Glaucedine
Itcmdb Generated
ITX-INGREDIENT-4C99AA89FD07
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3
Mol Wt
551.7210000000005
Mol Log P
1.868000000000003
In Ch Ikey
CKXXSHYXJATMHS-UHFFFAOYSA-N
Tcm Name
黑水翠雀花变种
Tcm Name2
HEI SHUI CUI QUE HUA BIAN ZHONG
Mol2 Path
/TCM_database/2007_3d_all/08511.mol2
Reference
4227
Num Hdonors
2
Tcm Name En
Potanin Larkspur Variety*
Drug Likeness
0.416
Num Hacceptors
9
Isomeric Smiles
CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC)CC)OC)O)O
Canonical Smiles
CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC)CC)OC)O)O
Herb Alias Names
78039-66-4Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,14-((2S)-2-methylbutanoate), (1alpha,6beta,14alpha,16beta)-DTXSID3099929120-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 2-methylbutanoate
Molecular Weight
551.350
Molecular Weight
551.7 g/mol
Molecular Formula
C30H49NO8
Molecular Formula
C30H49NO8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.416