IngredientID 24108

Lactucopicrin

C23H22O7

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Herb: 6Ingredient: 1Reference: 1Target: 7Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24108
Core Entity Id: 29981
Source Entity Count: 1
Preferred Name: Lactucopicrin
Name En
Pubchem Id: 174880
Smiles Canonical: CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
Molecular Formula: C23H22O7
Molecular Weight: 410.4220
Inchikey: UMVSOHBRAQTGQI-XGARDCMYSA-N
Inchi: InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
Isomeric Smiles: CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
Cas Id: 6466-74-6
Ob Score: 95.3100
Mol Logp: 1.7821
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.5750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lactucopicrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lactucopicrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lactucopicrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lactucopicrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lactucopicrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

65725-11-3

Role

alias

Source

HERB_v2

Preferred

Name

65725-11-3

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_000375

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_000375

Role

alias

Source

itcmdb_public

Preferred

Name

Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-

Role

alias

Source

HERB_v2

Preferred

Name

Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzeneacetic acid, 4-hydroxy-,(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester

Role

alias

Source

HERB_v2

Preferred

Name

Benzeneacetic acid, 4-hydroxy-,(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester

Role

alias

Source

itcmdb_public

Preferred

Name

C09490

Role

alias

Source

HERB_v2

Preferred

Name

C09490

Role

alias

Source

itcmdb_public

Preferred

Name

Lactopicrin

Role

alias

Source

itcmdb_public

Preferred

Name

Lactopicrin

Role

alias

Source

HERB_v2

Preferred

Name

Lactupicrin

Role

alias

Source

itcmdb_public

Preferred

Name

Lactupicrin

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000597

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000597

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Role

alias

Source

itcmdb_public

Preferred

Name

lactucopicrin

Role

alias

Source

TCMBank

Preferred

Name

Lactupicrin Methyl Ester

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Lactupicrin methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

65725-11-3ACon1_000375Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-Benzeneacetic acid, 4-hydroxy-,(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl esterC09490LactopicrinLactupicrinMEGxp0_000597[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetateLactupicrin Methyl Ester

Cross References

Trusted external identifiers retained for this final record.

Cas

6466-74-6

Herb

HBIN032545HBIN032546

Npass

NPC316669NPC118361

Tcmid

1244236904

Tcmsp

MOL008537

Sym Map

SMIT09810SMIT24998

Tcm Id

2025823110

Pub Chem

1748803482908157010039

Tcmbank

TCMBANKIN016237TCMBANKIN059807

Etcm Ingredient

Lactucopicrin

Itcmdb Generated

ITX-INGREDIENT-AC725251A382ITX-INGREDIENT-3130AE2AF135

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1

Mol Wt

410.4220000000003

Cas Id

6466-74-6

Smiles

CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

Mol Log P

1.7821

Version

v1,v2

In Ch Ikey

UMVSOHBRAQTGQI-XGARDCMYSA-N

Ob Score

95.3195.3103358795.310336

Suppress

Num Hdonors

Drug Likeness

0.575

Num Hacceptors

Isomeric Smiles

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

Molecule Weight

410.45

Canonical Smiles

CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

Herb Alias Names

Lactupicrin65725-11-3Lactopicrin[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetateBenzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-Benzeneacetic acid, 4-hydroxy-,(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl esterC09490MEGxp0_000597ACon1_000375

Molecular Weight

422.140

Molecular Weight

410.42

Molecular Formula

C24H22O7

Molecular Formula

C23H22O7

Molecular Formula

C23H22O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.870

Quantitative Estimate Of Drug Likeness（Qed）

0.418