IngredientID 35316

Tithofolinolide

C21H30O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35316
Core Entity Id: 42442
Source Entity Count: 1
Preferred Name: Tithofolinolide
Name En
Pubchem Id: 10938482
Smiles Canonical: CC(C)C(=O)OC1CC2(C(CC(C(C2C3C1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C
Molecular Formula: C21H30O8
Molecular Weight: 410.4630
Inchikey: UABMYELNJDXARW-SYUVKRIKSA-N
Inchi: InChI=1S/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1
Isomeric Smiles: CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C
Cas Id
Ob Score
Mol Logp: 1.1255
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.4040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tithofolinolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tithofolinolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tithofolinolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tithofolinolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

肿柄菊

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHONG BIN JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yucatan Tithonia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL464698

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464698

Role

alias

Source

HERB_v2

Preferred

Name

InChI=1/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1

Role

alias

Source

itcmdb_public

Preferred

Name

InChI=1/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL984134

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL984134

Role

alias

Source

HERB_v2

Preferred

Name

UABMYELNJDXARW-SYUVKRIKSA-

Role

alias

Source

itcmdb_public

Preferred

Name

UABMYELNJDXARW-SYUVKRIKSA-

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

肿柄菊ZHONG BIN JUYucatan TithoniaCHEMBL464698InChI=1/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1SCHEMBL984134UABMYELNJDXARW-SYUVKRIKSA-[(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN046491

Npass

NPC61442

Tcmid

21394

Pub Chem

10938482

Tcmbank

TCMBANKIN037359

Etcm Ingredient

Tithofolinolide

Itcmdb Generated

ITX-INGREDIENT-1841A3D79B56

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1

Mol Wt

410.4630000000001

Mol Log P

1.1255

In Ch Ikey

UABMYELNJDXARW-SYUVKRIKSA-N

Tcm Name

肿柄菊

Tcm Name2

ZHONG BIN JU

Mol2 Path

/TCM_database/2007_3d_all/21410.mol2

Reference

4622, 5038

Num Hdonors

Tcm Name En

Yucatan Tithonia

Drug Likeness

0.404

Num Hacceptors

Isomeric Smiles

CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C

Canonical Smiles

CC(C)C(=O)OC1CC2(C(CC(C(C2C3C1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C

Herb Alias Names

SCHEMBL984134CHEMBL464698UABMYELNJDXARW-SYUVKRIKSA-[(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoateInChI=1/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1

Molecular Weight

410.190

Molecular Weight

410.5 g/mol

Molecular Formula

C21H30O8

Molecular Formula

C21H30O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.468

Quantitative Estimate Of Drug Likeness（Qed）

0.404