IngredientID 33232

Shikokianin

C24H32O8

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33232
Core Entity Id: 40130
Source Entity Count: 1
Preferred Name: Shikokianin
Name En
Pubchem Id: 101157456
Smiles Canonical: CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5=O)OC(=O)C)O)(C)C
Molecular Formula: C24H32O8
Molecular Weight: 448.5120
Inchikey: FKKSXNLVJJDMAR-PIMILLJQSA-N
Inchi: InChI=1S/C24H32O8/c1-11-14-8-15(31-12(2)25)17-22-10-30-24(29,23(17,9-14)19(11)27)20(28)18(22)21(4,5)7-6-16(22)32-13(3)26/h14-18,20,28-29H,1,6-10H2,2-5H3/t14-,15-,16+,17+,18-,20+,22+,23+,24-/m1/s1
Isomeric Smiles: CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)O)(C)C
Cas Id
Ob Score
Mol Logp: 1.5172
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.4820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Shikokianin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Shikokianin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Shikokianin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

shikokianin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24267-69-4

Role

alias

Source

itcmdb_public

Preferred

Name

24267-69-4

Role

alias

Source

HERB_v2

Preferred

Name

CS-0637188

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0637188

Role

alias

Source

HERB_v2

Preferred

Name

DA-67568

Role

alias

Source

itcmdb_public

Preferred

Name

DA-67568

Role

alias

Source

HERB_v2

Preferred

Name

HY-N10852

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N10852

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2S,3R,5S,8S,9S,10S,11R,15S)-3-Acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2S,3R,5S,8S,9S,10S,11R,15S)-3-Acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

四国香茶菜;毛叶香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

SI GUO XIANG CHA CAI;MAO YE XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shiko Rabdosia*;Japanese Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

24267-69-4CS-0637188DA-67568HY-N10852[(1R,2S,3R,5S,8S,9S,10S,11R,15S)-3-Acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate四国香茶菜;毛叶香茶菜SI GUO XIANG CHA CAI;MAO YE XIANG CHA CAIShiko Rabdosia*;Japanese Rabdosia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043895

Tcmid

19800

Tcm Id

20688

Pub Chem

101157456102004753

Tcmbank

TCMBANKIN017336TCMBANKIN051032

Etcm Ingredient

Shikokianin

Itcmdb Generated

ITX-INGREDIENT-6B8D3FE64E03ITX-INGREDIENT-2EBCBC66875F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H32O8/c1-11-14-8-15(31-12(2)25)17-22-10-30-24(29,23(17,9-14)19(11)27)20(28)18(22)21(4,5)7-6-16(22)32-13(3)26/h14-18,20,28-29H,1,6-10H2,2-5H3/t14-,15-,16+,17+,18-,20+,22+,23+,24-/m1/s1

Mol Wt

448.5120000000003

Smiles

CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5=O)OC(=O)C)O)(C)C

Mol Log P

1.517199999999999

In Ch Ikey

FKKSXNLVJJDMAR-PIMILLJQSA-N

Tcm Name

四国香茶菜;毛叶香茶菜

Tcm Name2

SI GUO XIANG CHA CAI;MAO YE XIANG CHA CAI

Mol2 Path

/TCM_database/2003_3d_all/7695.mol2

Reference

575, 4067

Num Hdonors

Tcm Name En

Shiko Rabdosia*;Japanese Rabdosia

Drug Likeness

0.482

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)O)(C)C

Canonical Smiles

CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5=O)OC(=O)C)O)(C)C

Herb Alias Names

24267-69-4[(1R,2S,3R,5S,8S,9S,10S,11R,15S)-3-Acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetateHY-N10852DA-67568CS-0637188

Molecular Weight

448.210

Molecular Weight

448.5 g/mol

Molecular Formula

C24H32O8

Molecular Formula

C24H32O8

Molecular Formula

C24H32O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.195

Quantitative Estimate Of Drug Likeness（Qed）

0.482