IngredientID 14841

Clei b

C27H26O12

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14841
Core Entity Id: 19661
Source Entity Count: 1
Preferred Name: Clei b
Name En
Pubchem Id: 119458
Smiles Canonical: COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(C(O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
Molecular Formula: C27H26O12
Molecular Weight: 542.4930
Inchikey: BJGIWVGXMRUMNA-WBYCZGBQSA-N
Inchi: InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1
Isomeric Smiles: COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
Cas Id: 30021-77-3
Ob Score: 36.0510
Mol Logp: 1.1018
Num H Donors: 4
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.3290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Clei B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Clei B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Clei b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Clei b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

30021-77-3

Role

alias

Source

itcmdb_public

Preferred

Name

30021-77-3

Role

alias

Source

HERB_v2

Preferred

Name

9-(1,3-Benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one

Role

alias

Source

HERB_v2

Preferred

Name

9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:84407

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:84407

Role

alias

Source

itcmdb_public

Preferred

Name

Cleistanthin B

Role

alias

Source

HERB_v2

Preferred

Name

Cleistanthin B

Role

alias

Source

itcmdb_public

Preferred

Name

Diphyllin O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Diphyllin O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

GNF-Pf-349

Role

alias

Source

HERB_v2

Preferred

Name

GNF-Pf-349

Role

alias

Source

itcmdb_public

Preferred

Name

diphyllin beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

diphyllin beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[f][2]benzoxol-3-one

Role

alias

Source

TCMBank

Preferred

Name

4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1H-benzo[f]isobenzofuran-3-one

Role

alias

Source

TCMBank

Preferred

Name

4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1H-benzo[f]isobenzofuran-3-one

Role

alias

Source

TCMBank

Preferred

Name

4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1H-benzo[f]isobenzofuran-3-one

Role

alias

Source

TCMBank

Preferred

Name

Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

diphyllin-4-O-β-D-glucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

30021-77-39-(1,3-Benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-oneCHEBI:84407Cleistanthin BDiphyllin O-glucosideGNF-Pf-349diphyllin beta-D-glucoside4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[f][2]benzoxol-3-one4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1H-benzo[f]isobenzofuran-3-one4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1H-benzo[f]isobenzofuran-3-one4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1H-benzo[f]isobenzofuran-3-oneNaphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxy-diphyllin-4-O-β-D-glucoside

Cross References

Trusted external identifiers retained for this final record.

Cas

30021-77-3

Herb

HBIN021068HBIN021071HBIN021072HBIN024215

Npass

NPC129930

Tcmid

36073360873817

Tcmsp

MOL001698

Sym Map

SMIT04069

Pub Chem

119458

Tcmbank

TCMBANKIN061522

Etcm Ingredient

Clei B

Itcmdb Generated

ITX-INGREDIENT-B78B68C1A4E1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1

Mol Wt

542.4930000000003

Cas Id

30021-77-3

Smiles

COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(C(O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC

Mol Log P

1.101799999999999

Version

v1,v2

In Ch Ikey

BJGIWVGXMRUMNA-WBYCZGBQSA-N

Ob Score

36.05136.05122281

Suppress

Num Hdonors

Drug Likeness

0.329

Num Hacceptors

Isomeric Smiles

COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC

Molecule Weight

542.53

Canonical Smiles

COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(C(O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC

Herb Alias Names

Cleistanthin B30021-77-3Diphyllin O-glucosideGNF-Pf-3499-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-oneCHEBI:844079-(1,3-Benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-onediphyllin beta-D-glucoside

Molecular Weight

542.140

Molecular Weight

542.5 g/mol

Molecular Formula

C27H26O12

Molecular Formula

C27H26O12

Molecular Formula

C27H26O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.070

Quantitative Estimate Of Drug Likeness（Qed）

0.329