IngredientID 20835

Gummosin

C24H30O4

Relationship Network

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Herb: 3Ingredient: 1Target: 10Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20835
Core Entity Id: 26341
Source Entity Count: 1
Preferred Name: Gummosin
Name En
Pubchem Id: 7092581
Smiles Canonical: CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C
Molecular Formula: C24H30O4
Molecular Weight: 382.5000
Inchikey: FCWYNTDTQPCVPG-UQWVPHONSA-N
Inchi: InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21-,24-/m0/s1
Isomeric Smiles: C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O
Cas Id
Ob Score
Mol Logp: 4.9414
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.6030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gummosin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gummosin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gummosin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gummosin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gummosin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gummosin

Role

preferred

Source

HERB_v2

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-(((1S,4AS,6S,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6S,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,8A.BETA.))-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,8A.BETA.))-

Role

alias

Source

itcmdb_public

Preferred

Name

51819-92-2

Role

alias

Source

HERB_v2

Preferred

Name

51819-92-2

Role

alias

Source

itcmdb_public

Preferred

Name

542T19XMXU

Role

alias

Source

HERB_v2

Preferred

Name

542T19XMXU

Role

alias

Source

itcmdb_public

Preferred

Name

7-[[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

7-[[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID10122262

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID10122262

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50199771

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50199771

Role

alias

Source

HERB_v2

Preferred

Name

UNII-542T19XMXU

Role

alias

Source

HERB_v2

Preferred

Name

UNII-542T19XMXU

Role

alias

Source

itcmdb_public

Preferred

Name

Badrakemin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-[[(1S,4As,6R,8Ar)-6-Hydroxy-5,5,8A-Trimethyl-2-Methylene-Decalin-1-Yl]Methoxy]Coumarin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]coumarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-[[(1s,4as,6r,8ar)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]coumarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6R,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-

Role

alias

Source

itcmdb_public

Preferred

Name

511-33-1

Role

alias

Source

HERB_v2

Preferred

Name

7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-decalinyl]methoxy]-2-chromenone

Role

alias

Source

TCMBank

Preferred

Name

7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

8YC9944MPJ

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1078138

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID90121596

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00199105

Role

alias

Source

HERB_v2

Preferred

Name

Farnesiferol A

Role

alias

Source

HERB_v2

Preferred

Name

ISOBADRAKEMIN

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12362728

Role

alias

Source

HERB_v2

Preferred

Name

UNII-8YC9944MPJ

Role

alias

Source

HERB_v2

Preferred

Name

ZINC04081322

Role

alias

Source

TCMBank

Preferred

Name

farnesiferol a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-{[(1S,4AS,6R,8AR)-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]METHOXY}CHROMEN-2-ONE

Role

alias

Source

TCMBank

Preferred

Name

AC1OF2BZ

Role

alias

Source

TCMBank

Preferred

Name

Farnesiferol A, >=85% (NMR)

Role

alias

Source

TCMBank

Preferred

Name

Mogoltadin

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-525-707

Role

alias

Source

TCMBank

Preferred

Name

NCGC00385155-01!7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

ZINC4081322

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

阿魏A WEIAsafetida Giantfennel Resin2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6S,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,8A.BETA.))-51819-92-2542T19XMXU7-[[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-oneDTXCID10122262DTXSID50199771UNII-542T19XMXUBadrakemin7-[[(1S,4As,6R,8Ar)-6-Hydroxy-5,5,8A-Trimethyl-2-Methylene-Decalin-1-Yl]Methoxy]Coumarin2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6R,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-511-33-17-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-decalinyl]methoxy]-2-chromenone7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]chromen-2-one7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one8YC9944MPJCHEMBL1078138DTXCID90121596DTXSID00199105Farnesiferol AISOBADRAKEMINSCHEMBL12362728UNII-8YC9944MPJZINC040813227-{[(1S,4AS,6R,8AR)-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]METHOXY}CHROMEN-2-ONEAC1OF2BZFarnesiferol A, >=85% (NMR)MogoltadinMolPort-002-525-707NCGC00385155-01!7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-oneZINC4081322

Cross References

Trusted external identifiers retained for this final record.

Cas

511-33-1

Herb

HBIN028548HBIN017505HBIN012877HBIN026382

Npass

NPC128808NPC138149

Tcmid

908420967730

Tcmsp

MOL012588

Sym Map

SMIT24327SMIT22494SMIT13332SMIT15384

Pub Chem

7092581289662067067262

Tcmbank

TCMBANKIN018085TCMBANKIN044436TCMBANKIN004860TCMBANKIN040021TCMBANKIN059520

Etcm Ingredient

GummosinBadrakeminFarnesiferol A

Itcmdb Generated

ITX-INGREDIENT-321C16B27237ITX-INGREDIENT-680C26D60522ITX-INGREDIENT-A87AF39F8EB6ITX-INGREDIENT-AD74647B158AITX-INGREDIENT-D95C97771A96ITX-INGREDIENT-EA9FDEAA5216ITX-INGREDIENT-3800F0C3ED08

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21-,24-/m0/s1

Mol Wt

382.5000000000001

Smiles

CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C

Mol Log P

4.941400000000006

Version

In Ch Ikey

FCWYNTDTQPCVPG-UQWVPHONSA-N

Suppress

Tcm Name

阿魏

Tcm Name2

A WEI

Mol2 Path

/TCM_database/2007_3d_all/09085.mol2

Reference

5243

Num Hdonors

Tcm Name En

Asafetida Giantfennel Resin

Drug Likeness

0.603

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O

Molecule Weight

382.54

Canonical Smiles

CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C

Herb Alias Names

51819-92-2UNII-542T19XMXU542T19XMXU7-[[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-oneDTXSID501997712H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6S,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,8A.BETA.))-7-(((1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)chromen-2-oneDTXCID10122262

Molecular Weight

382.210

Molecular Weight

382.49

Molecule Formula

C24H30O4

Molecular Formula

C24H30O4

Molecular Formula

C24H30O4

Molecular Formula

C24H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.983

Quantitative Estimate Of Drug Likeness（Qed）

0.603