ITCMDBv1
IngredientID 17968

Elephantin

C20H22O7

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17968
Core Entity Id
23147
Source Entity Count
1
Preferred Name
Elephantin
Name En
Pubchem Id
442205
Smiles Canonical
CC(=CC(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O)C
Molecular Formula
C20H22O7
Molecular Weight
374.3890
Inchikey
HSTUUCOYVIWGLJ-DXUAHVLSSA-N
Inchi
InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1
Isomeric Smiles
CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C
Cas Id
Ob Score
Mol Logp
1.7653
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.3150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Elephantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Elephantin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
elephantin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo(2,3-f)oxireno(d)oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 3-methyl-, 1a,2,3,7,8,8a,9,10,11a,11b-decahydro-1a-methyl-9-methylene-5,10-dioxo-5H-3,6-methenofuro(2,3-f)oxireno(d)oxacycloundecin-8-yl ester, (1aR-(1aR*,3R*,8S*,8aR*,11aS*,11bR*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 3-methyl-, 1a,2,3,7,8,8a,9,10,11a,11b-decahydro-1a-methyl-9-methylene-5,10-dioxo-5H-3,6-methenofuro(2,3-f)oxireno(d)oxacycloundecin-8-yl ester, (1aR-(1aR*,3R*,8S*,8aR*,11aS*,11bR*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
21899-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
21899-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:520527
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:520527
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL399907
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL399907
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 102817
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 102817
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo(2,3-f)oxireno(d)oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate2-Butenoic acid, 3-methyl-, 1a,2,3,7,8,8a,9,10,11a,11b-decahydro-1a-methyl-9-methylene-5,10-dioxo-5H-3,6-methenofuro(2,3-f)oxireno(d)oxacycloundecin-8-yl ester, (1aR-(1aR*,3R*,8S*,8aR*,11aS*,11bR*))-21899-50-3CHEBI:520527CHEMBL399907NSC 102817[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 3-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024981
Npass
NPC473316
Tcmid
6749
Tcm Id
19983224934654
Pub Chem
442205
Tcmbank
TCMBANKIN007300

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1
Mol Wt
374.3890000000002
Smiles
CC(=CC(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O)C
Mol Log P
1.7653
In Ch Ikey
HSTUUCOYVIWGLJ-DXUAHVLSSA-N
Num Hdonors
0
Drug Likeness
0.315
Num Hacceptors
7
Isomeric Smiles
CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C
Canonical Smiles
CC(=CC(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O)C
Herb Alias Names
CHEBI:520527(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 3-methylbut-2-enoate21899-50-3NSC 102817((1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo(11.2.1.03,5.06,10)hexadec-13(16)-en-11-yl) 3-methylbut-2-enoate(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo(2,3-f)oxireno(d)oxacycloundecin-5(8H)-yl 3-methylbut-2-enoateCHEMBL3999072-Butenoic acid, 3-methyl-, 1a,2,3,7,8,8a,9,10,11a,11b-decahydro-1a-methyl-9-methylene-5,10-dioxo-5H-3,6-methenofuro(2,3-f)oxireno(d)oxacycloundecin-8-yl ester, (1aR-(1aR*,3R*,8S*,8aR*,11aS*,11bR*))-
Molecular Weight
374.4 g/mol
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
2