Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20857
- Core Entity Id
- 26365
- Source Entity Count
- 1
- Preferred Name
- Gymnaconitine
- Name En
- Pubchem Id
- 6442091
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC(=C(C=C7)OC)OC)OC)O)O)COC
- Molecular Formula
- C34H47NO8
- Molecular Weight
- 597.7490
- Inchikey
- OSGULNOCFPGGSK-CSKARUKUSA-N
- Inchi
- InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)12-11-27(36)34-21-14-20-25(42-5)16-33(38,22(31(34)35)15-26(32)34)29(21)30(20)43-28(37)10-8-19-7-9-23(40-3)24(13-19)41-4/h7-10,13,20-22,25-27,29-31,36,38H,6,11-12,14-18H2,1-5H3/b10-8+
- Isomeric Smiles
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 3.1586
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gymnaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gymnaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
103956-41-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
103956-41-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[11-ethyl-8,16-dihydroxy-6-methoxy-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-8,16-dihydroxy-6-methoxy-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
Name
Gymnacomitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gymnacomitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
露蕊乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU RUI WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nakedstamen Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
103956-41-8Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-[11-ethyl-8,16-dihydroxy-6-methoxy-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-enoateGymnacomitine露蕊乌头LU RUI WU TOUNakedstamen Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028574HBIN028573
Tcmid
256129102
Pub Chem
6442091
Tcmbank
TCMBANKIN042459TCMBANKIN011536TCMBANKIN061243
Etcm Ingredient
GymnaconitineGymnacomitine
Itcmdb Generated
ITX-INGREDIENT-CD84042AE1A9ITX-INGREDIENT-450C7D56D51AITX-INGREDIENT-DAD2E12D11E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)12-11-27(36)34-21-14-20-25(42-5)16-33(38,22(31(34)35)15-26(32)34)29(21)30(20)43-28(37)10-8-19-7-9-23(40-3)24(13-19)41-4/h7-10,13,20-22,25-27,29-31,36,38H,6,11-12,14-18H2,1-5H3/b10-8+
Mol Wt
597.7490000000004
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC(=C(C=C7)OC)OC)OC)O)O)COC
Mol Log P
3.158600000000003
In Ch Ikey
OSGULNOCFPGGSK-CSKARUKUSA-N
Tcm Name
露蕊乌头
Tcm Name2
LU RUI WU TOU
Mol2 Path
/TCM_database/2007_3d_all/09103.mol2
Reference
52
Num Hdonors
2
Tcm Name En
Nakedstamen Monkshood
Drug Likeness
0.328
Num Hacceptors
9
Isomeric Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)O)COC
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC(=C(C=C7)OC)OC)OC)O)O)COC
Herb Alias Names
103956-41-8Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-[11-ethyl-8,16-dihydroxy-6-methoxy-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
597.330
Molecular Weight
597.7 g/mol
Molecular Formula
C34H47NO8
Molecular Formula
C34H47NO8
Molecular Formula
C34H47NO8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.230
Quantitative Estimate Of Drug Likeness（Qed）
0.328