IngredientID 16310

Deacetyleupaserrin

C20H26O6

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Herb: 6Ingredient: 1Target: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16310
Core Entity Id: 21300
Source Entity Count: 1
Preferred Name: Deacetyleupaserrin
Name En
Pubchem Id: 145712280
Smiles Canonical: CC=C(CO)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
Molecular Formula: C20H26O6
Molecular Weight: 362.4220
Inchikey: JZJVLLYTTWUPBF-NQIXEDOISA-N
Inchi: InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8-,12-7-,14-5+/t15-,16+,17+,18-/m0/s1
Isomeric Smiles: C/C=C(\CO)/C(=O)O[C@@H]1C/C(=C\[C@H](C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
Cas Id
Ob Score
Mol Logp: 1.9819
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 3
Drug Likeness: 0.4530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Deacetyleupaserrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Deacetyleupaserrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deacetyleupaserrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

deacetyleupaserrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

38456-39-2

Role

alias

Source

itcmdb_public

Preferred

Name

38456-39-2

Role

alias

Source

HERB_v2

Preferred

Name

70209-85-7

Role

alias

Source

HERB_v2

Preferred

Name

70209-85-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:196385

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:196385

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-octacyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6E,8S*,10E,11aR*))-2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6E,8S*,10E,11aR*))-2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6Z,8S*,10E,11aR*))-38456-39-270209-85-7CHEBI:196385[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-4-yl] (E)-2-(hydroxymethyl)but-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022849

Tcmid

4738

Tcm Id

1965219653223315134

Pub Chem

1457122806440429

Tcmbank

TCMBANKIN018094

Etcm Ingredient

Deacetyleupaserrin

Itcmdb Generated

ITX-INGREDIENT-6B74C1B481E9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8-,12-7-,14-5+/t15-,16+,17+,18-/m0/s1

Mol Wt

362.4220000000001

Smiles

CC=C(CO)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C

Mol Log P

1.9819

In Ch Ikey

JZJVLLYTTWUPBF-NQIXEDOISA-N

Num Hdonors

Drug Likeness

0.453

Num Hacceptors

Isomeric Smiles

C/C=C(\CO)/C(=O)O[C@@H]1C/C(=C\[C@H](C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C

Canonical Smiles

CC=C(CO)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C

Herb Alias Names

38456-39-2[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-octacyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6E,8S*,10E,11aR*))-2-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6E,8S*,10E,11aR*))-CHEBI:1963852-Butenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6Z,8S*,10E,11aR*))-70209-85-7[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-4-yl] (E)-2-(hydroxymethyl)but-2-enoate

Molecular Weight

362.170

Molecular Weight

362.4 g/mol

Molecular Formula

C20H26O6

Molecular Formula

C20H26O6

Molecular Formula

C20H26O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.523

Quantitative Estimate Of Drug Likeness（Qed）

0.453