ITCMDBv1
IngredientID 26806

Multigilin

C20H24O6

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26806
Core Entity Id
32987
Source Entity Count
1
Preferred Name
Multigilin
Name En
Pubchem Id
14845451
Smiles Canonical
CC=C(C)C(=O)OC1C2C(C(C(C3C1(C(=O)C=C3)C)C)O)OC(=O)C2=C
Molecular Formula
C20H24O6
Molecular Weight
360.4060
Inchikey
UQFKZAAOUCMTRM-NMEMHIFPSA-N
Inchi
InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C
Cas Id
Ob Score
Mol Logp
1.7342
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.5960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Multigilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Multigilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Multigilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bailai’s Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aS,4S,4aR,7aS,8S,9R,9aS)-9-Hydroxy-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,4S,4aR,7aS,8S,9R,9aS)-9-Hydroxy-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
64937-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
64937-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
C09514
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7022
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7022
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462459
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462459
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00564637
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00564637
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107412
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107412
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白莱氏菊BAI LAI SHI JUBailai’s Chrysanthemum(3aS,4S,4aR,7aS,8S,9R,9aS)-9-Hydroxy-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate64937-25-3C09514CHEBI:7022CHEMBL462459DTXSID00564637Q27107412[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035935HBIN035936HBIN035937
Npass
NPC18787
Tcmid
150633008530086
Tcm Id
250424885
Pub Chem
14845451
Tcmbank
TCMBANKIN017147TCMBANKIN059388
Itcmdb Generated
ITX-INGREDIENT-75F40729E70A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1
Mol Wt
360.4060000000001
Smiles
CC=C(C)C(=O)OC1C2C(C(C(C3C1(C(=O)C=C3)C)C)O)OC(=O)C2=C
Mol Log P
1.7342
In Ch Ikey
UQFKZAAOUCMTRM-NMEMHIFPSA-N
Tcm Name
白莱氏菊
Tcm Name2
BAI LAI SHI JU
Mol2 Path
/TCM_database/2007_3d_all/15071.mol2
Reference
5661
Num Hdonors
1
Tcm Name En
Bailai’s Chrysanthemum
Drug Likeness
0.596
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C
Canonical Smiles
CC=C(C)C(=O)OC1C2C(C(C(C3C1(C(=O)C=C3)C)C)O)OC(=O)C2=C
Herb Alias Names
64937-25-3CHEBI:7022CHEMBL462459[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoateC09514DTXSID00564637Q27107412(3aS,4S,4aR,7aS,8S,9R,9aS)-9-Hydroxy-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
2