IngredientID 32804

Schkuhrin i

C22H28O8

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Herb: 8Ingredient: 1Target: 9Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32804
Core Entity Id: 39655
Source Entity Count: 1
Preferred Name: Schkuhrin i
Name En
Pubchem Id: 118701557
Smiles Canonical: CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C
Molecular Formula: C22H28O8
Molecular Weight: 420.4580
Inchikey: XYPJAWWDSQFSQA-CTCACOSFSA-N
Inchi: InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1
Isomeric Smiles: C/C/1=C/CC(/C(=C\C2C(C(C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C
Cas Id: 38458-58-1
Ob Score: 54.4500
Mol Logp: 1.5251
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.2970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hiyodorilactone A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Hiyodorilactone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hiyodorilactone A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hiyodorilactone A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hiyodorilactone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hiyodorilactone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Schkuhrin I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Schkuhrin I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Schkuhrin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Schkuhrin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

库页岛泽兰

Role

TCM_name

Source

TCMBank

Preferred

Name

KU YE DAO ZE LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sachalin Eupatorium*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester

Role

alias

Source

HERB_v2

Preferred

Name

(E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid [(3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-4-hydroxy-2-methylol-but-2-enoic acid [(3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

2-Butanoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR*,4S*(E),6E,9S*,10Z,11aR*)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Butanoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR*,4S*(E),6E,9S*,10Z,11aR*)-

Role

alias

Source

TCMBank

Preferred

Name

2-Butanoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR*,4S*(E),6E,9S*,10Z,11aR*)-

Role

alias

Source

itcmdb_public

Preferred

Name

38458-58-1

Role

alias

Source

HERB_v2

Preferred

Name

38458-58-1

Role

alias

Source

TCMBank

Preferred

Name

38458-58-1

Role

alias

Source

itcmdb_public

Preferred

Name

AC1O5MGC

Role

alias

Source

TCMBank

Preferred

Name

AKOS040761712

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761712

Role

alias

Source

HERB_v2

Preferred

Name

C09475

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5740

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5740

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4168503

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4168503

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701098813

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701098813

Role

alias

Source

HERB_v2

Preferred

Name

Eucannabinolide

Role

alias

Source

itcmdb_public

Preferred

Name

Eucannabinolide

Role

alias

Source

TCMBank

Preferred

Name

Eucannabinolide

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000031

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000031

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000031

Role

alias

Source

TCMBank

Preferred

Name

NSC 311052

Role

alias

Source

HERB_v2

Preferred

Name

NSC 311052

Role

alias

Source

TCMBank

Preferred

Name

NSC 311052

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(6Z,10Z)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(6Z,10Z)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(6Z,10Z)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

hiyodorilactone a

Role

alias

Source

TCMBank

Preferred

Name

schkuhrin i

Role

alias

Source

TCMBank

Preferred

Name

Eupaformosanin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid [(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-4-hydroxy-2-methylol-but-2-enoic acid [(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(E),6E,9R*,10Z,11aR*))-

Role

alias

Source

HERB_v2

Preferred

Name

4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(E),6E,9R*,10Z, 11aR*))-2-butenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

64439-43-6

Role

alias

Source

TCMBank

Preferred

Name

C09432

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4927

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301317417

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106556

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

eupaformosanin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Hiyodorilactone A库页岛泽兰KU YE DAO ZE LANSachalin Eupatorium*((3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate(E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid [(3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester(E)-4-hydroxy-2-methylol-but-2-enoic acid [(3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-4-yl] ester2-Butanoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR*,4S*(E),6E,9S*,10Z,11aR*)-38458-58-1AC1O5MGCAKOS040761712C09475CHEBI:5740CHEMBL4168503DTXSID701098813EucannabinolideMEGxp0_000031NSC 311052[(3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate[(6Z,10Z)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoateEupaformosanin(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid [(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester(E)-4-hydroxy-2-methylol-but-2-enoic acid [(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-4-yl] ester2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(E),6E,9R*,10Z,11aR*))-4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(E),6E,9R*,10Z, 11aR*))-2-butenoic acid64439-43-6C09432CHEBI:4927DTXSID301317417Q27106556[(3aR,4R,6E,9R,10Z,11aR)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

38458-58-164439-43-6

Herb

HBIN029440HBIN043388HBIN026120

Tcmid

2532395697558

Tcmsp

MOL008503MOL011856MOL000604

Sym Map

SMIT09785SMIT12703SMIT18831SMIT03162

Tcm Id

117223880

Pub Chem

118701557137706452528147164368185281453

Tcmbank

TCMBANKIN000132TCMBANKIN043990TCMBANKIN050431

Etcm Ingredient

Hiyodorilactone AEupaformosanin

Itcmdb Generated

ITX-INGREDIENT-37D7EA52FB2AITX-INGREDIENT-AB4BCA06075C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5-,13-10-,16-7+

Mol Wt

420.4580000000003

Cas Id

38458-58-1

Smiles

CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C

Mol Log P

1.5251

Version

v1,v2

In Ch Ikey

XYPJAWWDSQFSQA-CTCACOSFSA-NXYPJAWWDSQFSQA-RTZOPMFNSA-N

Ob Score

54.4554.45026554.4502652858.32758.32704858.32704843

Suppress

Tcm Name

库页岛泽兰

Tcm Name2

KU YE DAO ZE LAN

Mol2 Path

/TCM_database/2007_3d_all/09570.mol2

Reference

5, 658, 1521

Num Hdonors

Tcm Name En

Sachalin Eupatorium*

Drug Likeness

0.297

Num Hacceptors

Isomeric Smiles

C/C/1=C/CC(/C(=C\C2C(C(C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)CC/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C

Molecule Weight

420.5

Canonical Smiles

CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C

Herb Alias Names

Eucannabinolide38458-58-1MEGxp0_000031[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoateCHEBI:5740CHEMBL4168503DTXSID701098813(E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl esterAKOS040761712

Molecular Weight

420.180

Molecular Weight

420.45420.5 g/mol

Molecular Formula

C22H28O8

Molecular Formula

C22H28O8

Molecular Formula

C22H28O8

Num Rotatable Bonds

Link Ingredient Id

12703.0

Fda Maximum Daily Dose (Fdamdd)

0.620

Quantitative Estimate Of Drug Likeness（Qed）

0.227