IngredientID 27588

Nigakilactone j

C23H34O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27588
Core Entity Id: 33850
Source Entity Count: 1
Preferred Name: Nigakilactone j
Name En
Pubchem Id: 182145
Smiles Canonical: [C@@]1([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@](C([H])([H])[H])([C@]([H])(OC(=O)C2([H])[H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3=O)[C@]34C([H ])([H])[H])[C@]4([H])[C@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula: C23H34O7
Molecular Weight: 422.5180
Inchikey: XTAVFXFXCFHNNF-SEMNJSAISA-N
Inchi: InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O
Cas Id
Ob Score
Mol Logp: 2.1330
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 2
Drug Likeness: 0.6810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nigakilactone J

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Nigakilactone J

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Nigakilactone J

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Nigakilactone j

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nigakilactone j

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

云杉属

Role

TCM_name

Source

TCMBank

Preferred

Name

Picea sp.

Role

TCM_name2

Source

TCMBank

Preferred

Name

2-Hydroxy-12-methoxy-1,16-dioxopicrasan-11-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

2-Hydroxy-12-methoxy-1,16-dioxopicrasan-11-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

33804-89-6

Role

alias

Source

itcmdb_public

Preferred

Name

33804-89-6

Role

alias

Source

HERB_v2

Preferred

Name

C08776

Role

alias

Source

itcmdb_public

Preferred

Name

C08776

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8203

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8203

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10955390

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10955390

Role

alias

Source

HERB_v2

Preferred

Name

Picrasan-1,16-dione, 11-(acetyloxy)-2-hydroxy-12-methoxy-, (2alpha,11alpha,12beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Picrasan-1,16-dione, 11-(acetyloxy)-2-hydroxy-12-methoxy-, (2alpha,11alpha,12beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Picrasin C

Role

alias

Source

itcmdb_public

Preferred

Name

Picrasin C

Role

alias

Source

HERB_v2

Preferred

Name

Q27107940

Role

alias

Source

HERB_v2

Preferred

Name

Q27107940

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

picrasin c

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

云杉属Picea sp.2-Hydroxy-12-methoxy-1,16-dioxopicrasan-11-yl acetate33804-89-6C08776CHEBI:8203DTXSID10955390Picrasan-1,16-dione, 11-(acetyloxy)-2-hydroxy-12-methoxy-, (2alpha,11alpha,12beta)-Picrasin CQ27107940[(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036936HBIN039863

Npass

NPC13672

Tcmid

1554624990

Sym Map

SMIT25720SMIT26139

Tcm Id

17592306

Pub Chem

182145

Tcmbank

TCMBANKIN053976TCMBANKIN060395

Etcm Ingredient

Nigakilactone J

Itcmdb Generated

ITX-INGREDIENT-3EE39979D1BEITX-INGREDIENT-A24C17BA4DDFITX-INGREDIENT-B4324F328BE8ITX-INGREDIENT-6B8CC0B3D184

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1

Mol Wt

422.5180000000003

Smiles

[C@@]1([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@](C([H])([H])[H])([C@]([H])(OC(=O)C2([H])[H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3=O)[C@]34C([H ])([H])[H])[C@]4([H])[C@]1([H])OC(=O)C([H])([H])[H]

Mol Log P

2.133

Version

In Ch Ikey

XTAVFXFXCFHNNF-SEMNJSAISA-N

Suppress

Tcm Name

云杉属

Tcm Name2

Picea sp.

Mol2 Path

/TCM_database/2003_3d_all/6286.mol2

Reference

6, 12, 658, 2994

Num Hdonors

Drug Likeness

0.681

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O

Canonical Smiles

CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC)OC(=O)C)C)C)O

Herb Alias Names

Picrasin C33804-89-6[(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetateC08776CHEBI:8203DTXSID10955390Picrasan-1,16-dione, 11-(acetyloxy)-2-hydroxy-12-methoxy-, (2alpha,11alpha,12beta)-Q271079402-Hydroxy-12-methoxy-1,16-dioxopicrasan-11-yl acetate

Molecular Weight

422.230

Molecular Weight

422.5 g/mol

Molecular Formula

C23H34O7

Molecular Formula

C23H34O7

Molecular Formula

C23H34O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.259

Quantitative Estimate Of Drug Likeness（Qed）

0.681