Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17955
- Core Entity Id
- 23132
- Source Entity Count
- 1
- Preferred Name
- Elatine
- Name En
- Pubchem Id
- 101662587
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
- Molecular Formula
- C38H50N2O10
- Molecular Weight
- 694.8220
- Inchikey
- KOWWOODYPWDWOJ-LVBPXUMQSA-N
- Inchi
- InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
- Cas Id
- 26000-16-8
- Ob Score
- 38.3045
- Mol Logp
- 3.0548
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Elatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Elatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Elatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
26000-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
26000-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08681
Role
alias
Source
HERB_v2
Preferred
No
Name
C08681
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4768
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4768
Role
alias
Source
HERB_v2
Preferred
No
Name
Elatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elatin
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094363
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094363
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
elatine
Role
alias
Source
TCMBank
Preferred
No
Name
norditerpenoid alkaloids
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate26000-16-8Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-C08681CHEBI:4768ElatinNS00094363[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoatenorditerpenoid alkaloids
Cross References
Trusted external identifiers retained for this final record.
Cas
26000-16-8
Herb
HBIN024965
Tcmid
6733
Tcmsp
MOL002439
Sym Map
SMIT04675SMIT15231
Tcm Id
14544224874663
Pub Chem
10166258712274812963050114059163261185441730
Tcmbank
TCMBANKIN003304
Etcm Ingredient
Elatine
Itcmdb Generated
ITX-INGREDIENT-DE2F7079230C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1
Mol Wt
694.8220000000002
Cas Id
26000-16-8
Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
Mol Log P
3.054800000000002
Version
v1,v2
In Ch Ikey
KOWWOODYPWDWOJ-LVBPXUMQSA-N
Ob Score
38.3045178438.30451838.305
Suppress
1
Num Hdonors
0
Drug Likeness
0.28
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
Molecule Weight
694.9
Canonical Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
Herb Alias Names
ElatinAconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-26000-16-8[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoateCHEBI:4768NS00094363C08681
Molecular Weight
694.350
Molecular Weight
694.81
Molecule Formula
C38H50N2O10
Molecular Formula
C38H50N2O10
Molecular Formula
C38H50N2O10
Molecular Formula
C38H50N2O10
Num Rotatable Bonds
9
Link Ingredient Id
4675.0
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.373