IngredientID 20830

Guidongnin

C20H26O6

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20830
Core Entity Id: 26335
Source Entity Count: 1
Preferred Name: Guidongnin
Name En
Pubchem Id: 12067312
Smiles Canonical: CC12CCCC3(C1C(=O)OC2)COC(=O)C45C3C(CC(C4)C(=C)C5O)O
Molecular Formula: C20H26O6
Molecular Weight: 362.4220
Inchikey: BEOHZDZVHPQJNV-SJOQVHCZSA-N
Inchi: InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-15,21-22H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1
Isomeric Smiles: C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5O)O
Cas Id
Ob Score
Mol Logp: 1.1970
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 0
Drug Likeness: 0.4970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Guidongnin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Guidongnin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Guidongnin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Guidongnin

Role

preferred

Source

ETCM_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

(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',3(3aH)-dione

Role

alias

Source

HERB_v2

Preferred

Name

(3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro[isobenzofuran-4(1H),4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-1',3(3aH)-dione

Role

alias

Source

itcmdb_public

Preferred

Name

119968-13-7

Role

alias

Source

HERB_v2

Preferred

Name

119968-13-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL460333

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL460333

Role

alias

Source

itcmdb_public

Preferred

Name

guidongnin A

Role

alias

Source

HERB_v2

Preferred

Name

guidongnin A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

卢氏冬凌草LU SHI DONG LING CAOLushien Rabdosia*(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2-dione(3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',3(3aH)-dione(3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro[isobenzofuran-4(1H),4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-1',3(3aH)-dione119968-13-7CHEMBL460333guidongnin A

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028541

Npass

NPC39683

Tcmid

9079

Pub Chem

12067312

Tcmbank

TCMBANKIN039141

Etcm Ingredient

Guidongnin

Itcmdb Generated

ITX-INGREDIENT-98488EF50386

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-15,21-22H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1

Mol Wt

362.4220000000001

Mol Log P

1.197

In Ch Ikey

BEOHZDZVHPQJNV-SJOQVHCZSA-N

Tcm Name

卢氏冬凌草

Tcm Name2

LU SHI DONG LING CAO

Mol2 Path

/TCM_database/2007_3d_all/09080.mol2

Reference

4067, 4732

Num Hdonors

Tcm Name En

Lushien Rabdosia*

Drug Likeness

0.497

Num Hacceptors

Isomeric Smiles

C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5O)O

Canonical Smiles

CC12CCCC3(C1C(=O)OC2)COC(=O)C45C3C(CC(C4)C(=C)C5O)O

Herb Alias Names

guidongnin A(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2-dione(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2-dione(3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',3(3aH)-dione(3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'-methyleneperhydrospiro[isobenzofuran-4(1H),4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-1',3(3aH)-dioneCHEMBL460333119968-13-7

Molecular Weight

362.170

Molecular Weight

362.4 g/mol

Molecular Formula

C20H26O6

Molecular Formula

C20H26O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.870

Quantitative Estimate Of Drug Likeness（Qed）

0.497