IngredientID 24986

Ludongnin f

C21H30O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24986
Core Entity Id: 30968
Source Entity Count: 1
Preferred Name: Ludongnin f
Name En
Pubchem Id: 11268457
Smiles Canonical: CC1C2CCC3C4(CCCC5(C4C(OC5)OC)C)COC(=O)C3(C2)C1=O
Molecular Formula: C21H30O5
Molecular Weight: 362.4660
Inchikey: YPVJSAYFTDREBJ-YHDMYULQSA-N
Inchi: InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O
Cas Id
Ob Score
Mol Logp: 2.9602
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.5300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ludongnin F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ludongnin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ludongnin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ludongnin f

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1'S,3R,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1'S,3R,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

623943-55-5

Role

alias

Source

HERB_v2

Preferred

Name

623943-55-5

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:70385

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:70385

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL467205

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL467205

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101099651

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101099651

Role

alias

Source

itcmdb_public

Preferred

Name

Q27138724

Role

alias

Source

itcmdb_public

Preferred

Name

Q27138724

Role

alias

Source

HERB_v2

Preferred

Name

Spiro[isobenzofuran-4(1H),4a(2)(3a(2)H)-[1H-7,9a]methanocyclohepta[c]pyran]-1a(2),9a(2)(4a(2)aH)-dione, decahydro-3-methoxy-7a,8a(2)-dimethyl-, (3R,3aR,4R,4a(2)aS,7a(2)R,7aR,8a(2)R,9a(2)aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Spiro[isobenzofuran-4(1H),4a(2)(3a(2)H)-[1H-7,9a]methanocyclohepta[c]pyran]-1a(2),9a(2)(4a(2)aH)-dione, decahydro-3-methoxy-7a,8a(2)-dimethyl-, (3R,3aR,4R,4a(2)aS,7a(2)R,7aR,8a(2)R,9a(2)aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ludongnin H

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ludongnin h

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ludongnin h

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1'S,3S,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

623943-57-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:70387

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL467411

Role

alias

Source

HERB_v2

Preferred

Name

Q27138726

Role

alias

Source

HERB_v2

Preferred

Name

Ludongnin I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ludongnin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ludongnin i

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1'S,3S,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1'S,3S,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

HERB_v2

Preferred

Name

623943-58-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:70388

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL466373

Role

alias

Source

HERB_v2

Preferred

Name

Q27138727

Role

alias

Source

HERB_v2

Preferred

Name

Ludongnin G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ludongnin g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

卢氏冬凌草

Role

TCM_name

Source

TCMBank

Preferred

Name

LU SHI DONG LING CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lushien Rabdosia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1'S,3R,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

623943-56-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:70386

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL511568

Role

alias

Source

HERB_v2

Preferred

Name

Q27138725

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1'S,3R,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione623943-55-5CHEBI:70385CHEMBL467205DTXSID101099651Q27138724Spiro[isobenzofuran-4(1H),4a(2)(3a(2)H)-[1H-7,9a]methanocyclohepta[c]pyran]-1a(2),9a(2)(4a(2)aH)-dione, decahydro-3-methoxy-7a,8a(2)-dimethyl-, (3R,3aR,4R,4a(2)aS,7a(2)R,7aR,8a(2)R,9a(2)aS)-Ludongnin H(1'S,3S,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione623943-57-7CHEBI:70387CHEMBL467411Q27138726Ludongnin I(1'S,3S,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione(1'S,3S,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione623943-58-8CHEBI:70388CHEMBL466373Q27138727Ludongnin G卢氏冬凌草LU SHI DONG LING CAOLushien Rabdosia*(1'S,3R,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione623943-56-6CHEBI:70386CHEMBL511568Q27138725

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033697HBIN033699HBIN033700HBIN033698

Npass

NPC51135NPC82492NPC25802NPC101138

Tcmid

13061130631306413062

Pub Chem

11268457112684581124539911417148

Tcmbank

TCMBANKIN040957TCMBANKIN040483TCMBANKIN044110TCMBANKIN040144

Etcm Ingredient

Ludongnin FLudongnin HLudongnin ILudongnin G

Itcmdb Generated

ITX-INGREDIENT-631B7BD54566ITX-INGREDIENT-74A28A07BD19ITX-INGREDIENT-46AF476BBBB4ITX-INGREDIENT-35B8F2A0423E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1

Mol Wt

362.4660000000002

Smiles

CC1C2CCC3C4(CCCC5(C4C(OC5)OC)C)COC(=O)C3(C2)C1=O

Mol Log P

2.960200000000001

In Ch Ikey

YPVJSAYFTDREBJ-YHDMYULQSA-N

Tcm Name

卢氏冬凌草

Tcm Name2

LU SHI DONG LING CAO

Mol2 Path

/TCM_database/2007_3d_all/13067.mol2

Reference

4732

Num Hdonors

Tcm Name En

Lushien Rabdosia*

Drug Likeness

0.53

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O

Canonical Smiles

CC1C2CCC3C4(CCCC5(C4C(OC5)OC)C)COC(=O)C3(C2)C1=O

Herb Alias Names

CHEBI:70385623943-55-5CHEMBL467205DTXSID101099651Q27138724(1'S,3R,3aR,4R,6'S,7aR,9'R,10'R)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dioneSpiro[isobenzofuran-4(1H),4a(2)(3a(2)H)-[1H-7,9a]methanocyclohepta[c]pyran]-1a(2),9a(2)(4a(2)aH)-dione, decahydro-3-methoxy-7a,8a(2)-dimethyl-, (3R,3aR,4R,4a(2)aS,7a(2)R,7aR,8a(2)R,9a(2)aS)-

Molecular Weight

360.190

Molecular Weight

362.5 g/mol

Molecular Formula

C21H28O5

Molecular Formula

C21H30O5

Molecular Formula

C21H30O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.883

Quantitative Estimate Of Drug Likeness（Qed）

0.409