ITCMDBv1
IngredientID 24107

Lactucin

C15H16O5

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Relationship Network

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Herb: 7Ingredient: 1Target: 7Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24107
Core Entity Id
29980
Source Entity Count
1
Preferred Name
Lactucin
Name En
Pubchem Id
133568471
Smiles Canonical
CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Molecular Formula
C15H16O5
Molecular Weight
276.2880
Inchikey
VJQAFLAZRVKAKM-VZLIPTOUSA-N
Inchi
InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Cas Id
1891-29-8
Ob Score
22.9930
Mol Logp
0.2829
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lactucin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lactucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lactucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lactucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lactucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1891-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1891-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CIQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CIQ
Role
alias
Source
HERB_v2
Preferred
No
Name
LACTUCIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
LACTUCIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactucine
Role
alias
Source
HERB_v2
Preferred
No
Name
R6E2918904
Role
alias
Source
HERB_v2
Preferred
No
Name
R6E2918904
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R6E2918904
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R6E2918904
Role
alias
Source
itcmdb_public
Preferred
No
Name
VJQAFLAZRVKAKM-VZLIPTOUSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
VJQAFLAZRVKAKM-VZLIPTOUSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
lactucin
Role
alias
Source
TCMBank
Preferred
No
Name
11Β,13-Dihydrolactucin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cichorioside B_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
11beta,13-dihydrolactucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11β,13-dihydrolactucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cichorioside b_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cichorioside B_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
11,13-dihydrolactucin
Role
alias
Source
HERB_v2
Preferred
No
Name
11I(2),13-dihydrolactucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
11beta,13-Dihydrolactucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
83117-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:90267
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701019932
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14215974
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione1891-29-8AC1L9CIQLACTUCIN [MI]LactucineR6E2918904UNII-R6E2918904VJQAFLAZRVKAKM-VZLIPTOUSA-11Β,13-DihydrolactucinCichorioside B_Qt11beta,13-dihydrolactucin(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione11,13-dihydrolactucin11I(2),13-dihydrolactucin83117-63-9CHEBI:90267DTXSID701019932SCHEMBL14215974

Cross References

Trusted external identifiers retained for this final record.

Cas
1891-29-8
Herb
HBIN032544HBIN000357HBIN020531
Npass
NPC124011NPC96128
Tcmid
1244140764
Tcmsp
MOL008535MOL008547
Sym Map
SMIT09808SMIT09819SMIT20332
Tcm Id
2025723108231093085
Pub Chem
13356847137564974422668213839970764
Tcmbank
TCMBANKIN019189TCMBANKIN013042TCMBANKIN059806
Etcm Ingredient
Lactucin
Itcmdb Generated
ITX-INGREDIENT-D50FD19A12C3ITX-INGREDIENT-3D0B9FC3C41E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1
Mol Wt
276.288
Cas Id
1891-29-8
Smiles
CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Mol Log P
0.2829
Version
v1,v2
In Ch Ikey
VJQAFLAZRVKAKM-VZLIPTOUSA-N
Ob Score
22.99322.9932308722.993231
Suppress
0
Num Hdonors
2
Drug Likeness
0.531
Num Hacceptors
5
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Molecule Weight
276.31
Canonical Smiles
CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Herb Alias Names
Lactucine1891-29-8VJQAFLAZRVKAKM-VZLIPTOUSA-R6E2918904(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione(3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dioneAC1L9CIQUNII-R6E2918904LACTUCIN [MI]
Molecular Weight
276.100
Molecular Weight
276.28
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.696
Quantitative Estimate Of Drug Likeness（Qed）
0.736