IngredientID 22212

Inumakilactone a gluciside

C24H30O13

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22212
Core Entity Id: 27872
Source Entity Count: 1
Preferred Name: Inumakilactone a gluciside
Name En
Pubchem Id: 101600200
Smiles Canonical: CC(C1C23C(O2)C4C5C(C(C6C(C5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula: C24H30O13
Molecular Weight: 526.4910
Inchikey: QGWDZDZECYBAPW-QXHHVATHSA-N
Inchi: InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6?,7-,10-,11+,12-,13+,14+,15-,16+,17-,18+,19-,20-,22-,23-,24-/m1/s1
Isomeric Smiles: CC([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@H]6[C@@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -3.1095
Num H Donors: 5
Num H Acceptors: 13
Num Rotatable Bonds: 4
Drug Likeness: 0.1820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Inumakilactone A gluciside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Inumakilactone A gluciside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Inumakilactone a gluciside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Inumakilactone a gluciside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

罗汉松实

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO HAN SONG SHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longleaf Podocarpus Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

inumakilactone a gluciside

Role

alias

Source

TCMBank

Preferred

Name

Inumakilactone A glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Inumakilactone a glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

罗汉松实LUO HAN SONG SHILongleaf Podocarpus SeedInumakilactone A glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030236HBIN030237

Npass

NPC175532NPC92285

Tcmid

3131911111

Pub Chem

10160020042618712

Tcmbank

TCMBANKIN005363TCMBANKIN059294TCMBANKIN003391

Etcm Ingredient

Inumakilactone A glucisideInumakilactone A glucoside

Itcmdb Generated

ITX-INGREDIENT-4208EA4F240AITX-INGREDIENT-6E99E7CCF945ITX-INGREDIENT-13D6E55B9BB3ITX-INGREDIENT-E444B8AE36DD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6?,7-,10-,11+,12-,13+,14+,15-,16+,17-,18+,19-,20-,22-,23-,24-/m1/s1

Mol Wt

526.4910000000002

Smiles

CC(C1C23C(O2)C4C5C(C(C6C(C5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)OC7C(C(C(C(O7)CO)O)O)O[C@]12([H])[C@]([H])(O1)[C@@]3(C([H])([H])[H])[C@]([H])([C@]([H])(OC4=O)[C@]5([H])[C@@]6(O5)C3=C([H])C(=O)O[C@]6([H])[C@@]([H])(O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@ ]7([H])O[H])C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]2([H])O[H]

Mol Log P

-3.109499999999994

In Ch Ikey

QGWDZDZECYBAPW-QXHHVATHSA-N

Tcm Name

罗汉松实

Tcm Name2

LUO HAN SONG SHI

Mol2 Path

/TCM_database/2003_3d_all/4293.mol2

Reference

6658

Num Hdonors

Tcm Name En

Longleaf Podocarpus Seed

Drug Likeness

0.182

Num Hacceptors

Isomeric Smiles

CC([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@H]6[C@@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

Canonical Smiles

CC(C1C23C(O2)C4C5C(C(C6C(C5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)OC7C(C(C(C(O7)CO)O)O)O

Molecular Weight

526.170

Molecular Weight

526.5 g/mol

Molecular Formula

C24H30O13

Molecular Formula

C24H30O13

Molecular Formula

C24H30O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.011

Quantitative Estimate Of Drug Likeness（Qed）

0.182