IngredientID 24370

Leonotinin

C20H26O5

Relationship Network

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Herb: 1Ingredient: 1Target: 3Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24370
Core Entity Id: 30275
Source Entity Count: 1
Preferred Name: Leonotinin
Name En
Pubchem Id: 636934
Smiles Canonical: CC12CCCC3(C1C(CC4(C3(CCC5=COC=C5)O)CO4)OC2=O)C
Molecular Formula: C20H26O5
Molecular Weight: 346.4230
Inchikey: TYPXWADRUZBXSO-FHZWTMRJSA-N
Inchi: InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
Isomeric Smiles: C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]4([C@@]3(CCC5=COC=C5)O)CO4)OC2=O)C
Cas Id
Ob Score
Mol Logp: 2.8541
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.6730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Leonotinin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Leonotinin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leonotinin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Leonotinin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

细叶益母草

Role

TCM_name

Source

TCMBank

Preferred

Name

XI YE YI MU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Siberian Motherwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,4S,8S,9S,10R,12R)-9-(2-(furan-3-yl)ethyl)-9-hydroxy-4,8-dimethylspiro(2-oxatricyclo(6.3.1.04,12)dodecane-10,2'-oxirane)-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4S,8S,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-10,2'-oxirane]-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

55784-80-0

Role

alias

Source

itcmdb_public

Preferred

Name

55784-80-0

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2036989

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2036989

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80348396

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80348396

Role

alias

Source

HERB_v2

Preferred

Name

Epoxyleonotin

Role

alias

Source

itcmdb_public

Preferred

Name

Epoxyleonotin

Role

alias

Source

HERB_v2

Preferred

Name

rel-(2aR,5aR,6R,7S,8aS,8bS)-6-[2-(3-furyl)ethyl]-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro[naphtho[1,8-bc]furan-7,2'-oxiran]-2-one

Role

alias

Source

HERB_v2

Preferred

Name

rel-(2aR,5aR,6R,7S,8aS,8bS)-6-[2-(3-furyl)ethyl]-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro[naphtho[1,8-bc]furan-7,2'-oxiran]-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

spiro[2H-naphtho[1,8-bc]furan-7(3H),2'-oxiran]-2-one, 6-[2-(3-furanyl)ethyl]octahydro-6-hydroxy-2a,5a-dimethyl-, (2aS,5aS,6S,7R,8aR,8bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

spiro[2H-naphtho[1,8-bc]furan-7(3H),2'-oxiran]-2-one, 6-[2-(3-furanyl)ethyl]octahydro-6-hydroxy-2a,5a-dimethyl-, (2aS,5aS,6S,7R,8aR,8bR)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

细叶益母草XI YE YI MU CAOSiberian Motherwort(1R,4S,8S,9S,10R,12R)-9-(2-(furan-3-yl)ethyl)-9-hydroxy-4,8-dimethylspiro(2-oxatricyclo(6.3.1.04,12)dodecane-10,2'-oxirane)-3-one(1R,4S,8S,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-10,2'-oxirane]-3-one55784-80-0CHEMBL2036989DTXSID80348396Epoxyleonotinrel-(2aR,5aR,6R,7S,8aS,8bS)-6-[2-(3-furyl)ethyl]-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro[naphtho[1,8-bc]furan-7,2'-oxiran]-2-onespiro[2H-naphtho[1,8-bc]furan-7(3H),2'-oxiran]-2-one, 6-[2-(3-furanyl)ethyl]octahydro-6-hydroxy-2a,5a-dimethyl-, (2aS,5aS,6S,7R,8aR,8bR)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032897

Npass

NPC268905

Tcmid

12635

Pub Chem

636934

Tcmbank

TCMBANKIN039066

Etcm Ingredient

Leonotinin

Itcmdb Generated

ITX-INGREDIENT-2DBAA634AD5B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1

Mol Wt

346.4230000000001

Mol Log P

2.854100000000002

In Ch Ikey

TYPXWADRUZBXSO-FHZWTMRJSA-N

Tcm Name

细叶益母草

Tcm Name2

XI YE YI MU CAO

Mol2 Path

/TCM_database/2007_3d_all/12640.mol2

Reference

4328

Num Hdonors

Tcm Name En

Siberian Motherwort

Drug Likeness

0.673

Num Hacceptors

Isomeric Smiles

C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]4([C@@]3(CCC5=COC=C5)O)CO4)OC2=O)C

Canonical Smiles

CC12CCCC3(C1C(CC4(C3(CCC5=COC=C5)O)CO4)OC2=O)C

Herb Alias Names

Epoxyleonotin55784-80-0CHEMBL2036989DTXSID80348396rel-(2aR,5aR,6R,7S,8aS,8bS)-6-[2-(3-furyl)ethyl]-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro[naphtho[1,8-bc]furan-7,2'-oxiran]-2-onespiro[2H-naphtho[1,8-bc]furan-7(3H),2'-oxiran]-2-one, 6-[2-(3-furanyl)ethyl]octahydro-6-hydroxy-2a,5a-dimethyl-, (2aS,5aS,6S,7R,8aR,8bR)-(1R,4S,8S,9S,10R,12R)-9-(2-(furan-3-yl)ethyl)-9-hydroxy-4,8-dimethylspiro(2-oxatricyclo(6.3.1.04,12)dodecane-10,2'-oxirane)-3-one(1R,4S,8S,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-10,2'-oxirane]-3-onerel-(2aR,5aR,6R,7S,8aS,8bS)-6-(2-(3-furyl)ethyl)-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro(naphtho(1,8-bc)furan-7,2'-oxiran)-2-one

Molecular Weight

346.180

Molecular Weight

346.4 g/mol

Molecular Formula

C20H26O5

Molecular Formula

C20H26O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.878

Quantitative Estimate Of Drug Likeness（Qed）

0.673