Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26269
- Core Entity Id
- 32389
- Source Entity Count
- 1
- Preferred Name
- Methyl gymnaconitine
- Name En
- Pubchem Id
- 6442092
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC(=C(C=C7)OC)OC)OC)O)OC)COC
- Molecular Formula
- C35H49NO8
- Molecular Weight
- 611.7760
- Inchikey
- WLRWZOWXGYYWOQ-PKNBQFBNSA-N
- Inchi
- InChI=1S/C35H49NO8/c1-7-36-18-33(19-39-2)13-12-28(43-6)35-22-15-21-26(42-5)17-34(38,23(32(35)36)16-27(33)35)30(22)31(21)44-29(37)11-9-20-8-10-24(40-3)25(14-20)41-4/h8-11,14,21-23,26-28,30-32,38H,7,12-13,15-19H2,1-6H3/b11-9+
- Isomeric Smiles
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 3.8127
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Gymnaconitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl gymnaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl gymnaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl gymnaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl gymnaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
103956-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
103956-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylgymnaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylgymnaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
[11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
103956-42-9Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-Methylgymnaconitine[11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035248
Npass
NPC21854
Tcmid
14470
Sym Map
SMIT16636
Pub Chem
6442092
Tcmbank
TCMBANKIN008137
Etcm Ingredient
Methyl gymnaconitine
Itcmdb Generated
ITX-INGREDIENT-92EA3ED46D37
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H49NO8/c1-7-36-18-33(19-39-2)13-12-28(43-6)35-22-15-21-26(42-5)17-34(38,23(32(35)36)16-27(33)35)30(22)31(21)44-29(37)11-9-20-8-10-24(40-3)25(14-20)41-4/h8-11,14,21-23,26-28,30-32,38H,7,12-13,15-19H2,1-6H3/b11-9+
Mol Wt
611.7760000000003
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC(=C(C=C7)OC)OC)OC)O)OC)COC
Mol Log P
3.812700000000003
Version
v1,v2
In Ch Ikey
WLRWZOWXGYYWOQ-PKNBQFBNSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.313
Num Hacceptors
9
Isomeric Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC(=C(C=C7)OC)OC)OC)O)OC)COC
Herb Alias Names
Methylgymnaconitine103956-42-9Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-[11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Molecular Weight
611.350
Molecular Weight
611.8 g/mol
Molecular Formula
C35H49NO8
Molecular Formula
C35H49NO8
Molecular Formula
C35H49NO8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.422
Quantitative Estimate Of Drug Likeness（Qed）
0.313