IngredientID 19111

Farnesiferol c

C24H30O4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19111
Core Entity Id: 24422
Source Entity Count: 1
Preferred Name: Farnesiferol c
Name En
Pubchem Id: 15559239
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(O[C@]12[H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])Oc3c([H])c(OC(=O)C([H])=C4[H])c4c([H])c3[H])\C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H ]
Molecular Formula: C24H30O4
Molecular Weight: 382.5000
Inchikey: OCHZHKVSLMBEJP-QYQYHAIPSA-N
Inchi: InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24+/m1/s1
Isomeric Smiles: C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3[C@@]4(CC[C@H](C3(C)C)O4)C
Cas Id
Ob Score
Mol Logp: 5.4920
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 6
Drug Likeness: 0.4890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Farnesiferol C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Farnesiferol C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Farnesiferol C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Farnesiferol C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Farnesiferol c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Farnesiferol c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

阿魏

Role

TCM_name

Source

TCMBank

Preferred

Name

A WEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Asafetida Giantfennel Resin

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-3-METHYL-5-((1S,2R,4R)-1,3,3-TRIMETHYL-7-OXABICYCLO(2.2.1)HEPT-2-YL)-2-PENTEN-1-YL)OXY)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-3-METHYL-5-((1S,2R,4R)-1,3,3-TRIMETHYL-7-OXABICYCLO(2.2.1)HEPT-2-YL)-2-PENTEN-1-YL)OXY)-

Role

alias

Source

itcmdb_public

Preferred

Name

512-17-4

Role

alias

Source

HERB_v2

Preferred

Name

512-17-4

Role

alias

Source

itcmdb_public

Preferred

Name

56P18T724F

Role

alias

Source

itcmdb_public

Preferred

Name

56P18T724F

Role

alias

Source

HERB_v2

Preferred

Name

7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

7-[(E)-3-methyl-5-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

7-[(E)-3-methyl-5-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL177697

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL177697

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601317173

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601317173

Role

alias

Source

HERB_v2

Preferred

Name

FARNESYLFEROL C

Role

alias

Source

HERB_v2

Preferred

Name

FARNESYLFEROL C

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-56P18T724F

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-56P18T724F

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

阿魏A WEIAsafetida Giantfennel Resin2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-3-METHYL-5-((1S,2R,4R)-1,3,3-TRIMETHYL-7-OXABICYCLO(2.2.1)HEPT-2-YL)-2-PENTEN-1-YL)OXY)-512-17-456P18T724F7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-one7-[(E)-3-methyl-5-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-oneCHEMBL177697DTXSID601317173FARNESYLFEROL CUNII-56P18T724F

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026384

Npass

NPC14697

Tcmid

7732

Sym Map

SMIT23910

Pub Chem

15559239

Tcmbank

TCMBANKIN037398

Etcm Ingredient

Farnesiferol C

Itcmdb Generated

ITX-INGREDIENT-438140B39BE1ITX-INGREDIENT-DCF523C1A387

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24+/m1/s1

Mol Wt

382.5000000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(O[C@]12[H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])Oc3c([H])c(OC(=O)C([H])=C4[H])c4c([H])c3[H])\C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H ]

Mol Log P

5.492000000000005

Version

In Ch Ikey

OCHZHKVSLMBEJP-QYQYHAIPSA-N

Suppress

Tcm Name

阿魏

Tcm Name2

A WEI

Mol2 Path

/TCM_database/2003_3d_all/3048.mol2

Reference

Num Hdonors

Tcm Name En

Asafetida Giantfennel Resin

Drug Likeness

0.489

Num Hacceptors

Isomeric Smiles

C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3[C@@]4(CC[C@H](C3(C)C)O4)C

Canonical Smiles

CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C4CCC3(O4)C)(C)C

Herb Alias Names

512-17-4UNII-56P18T724F56P18T724FFARNESYLFEROL C7-[(E)-3-methyl-5-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-3-METHYL-5-((1S,2R,4R)-1,3,3-TRIMETHYL-7-OXABICYCLO(2.2.1)HEPT-2-YL)-2-PENTEN-1-YL)OXY)-7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-oneCHEMBL177697DTXSID601317173

Molecular Weight

382.210

Molecular Weight

382.5 g/mol

Molecular Formula

C24H30O4

Molecular Formula

C24H30O4

Molecular Formula

C24H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.895

Quantitative Estimate Of Drug Likeness（Qed）

0.489