IngredientID 20567

Gnemonol b

C56H42O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20567
Core Entity Id: 26043
Source Entity Count: 1
Preferred Name: Gnemonol b
Name En
Pubchem Id: 16148652
Smiles Canonical: C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9C(C(OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O
Molecular Formula: C56H42O12
Molecular Weight: 906.9400
Inchikey: ZVULRZLKHBBDMD-UXGYSEAKSA-N
Inchi: InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-42(63)51-45(20-29)66-55(31-7-15-38(59)16-8-31)49(51)34-23-44(65)53-47(25-34)68-56(32-9-17-39(60)18-10-32)50(53)35-24-43(64)52-46(26-35)67-54(30-5-13-37(58)14-6-30)48(52)33-21-40(61)27-41(62)22-33/h1-27,48-50,54-65H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9[C@@H]([C@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 11.0042
Num H Donors: 9
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.0650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gnemonol B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gnemonol B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gnemonol b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gnemonol b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

显轴买麻藤

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAN ZHOU MAI MA TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spinach Jointfir

Role

TCM_name_en

Source

TCMBank

Preferred

Name

462636-74-4

Role

alias

Source

itcmdb_public

Preferred

Name

462636-74-4

Role

alias

Source

HERB_v2

Preferred

Name

5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734896

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734896

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7756

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7756

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

显轴买麻藤XIAN ZHOU MAI MA TENGSpinach Jointfir462636-74-45-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diolAKOS040734896FS-7756

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028221

Tcmid

8866

Pub Chem

16148652

Tcmbank

TCMBANKIN040075

Etcm Ingredient

Gnemonol B

Itcmdb Generated

ITX-INGREDIENT-08F7BC2F9510

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-42(63)51-45(20-29)66-55(31-7-15-38(59)16-8-31)49(51)34-23-44(65)53-47(25-34)68-56(32-9-17-39(60)18-10-32)50(53)35-24-43(64)52-46(26-35)67-54(30-5-13-37(58)14-6-30)48(52)33-21-40(61)27-41(62)22-33/h1-27,48-50,54-65H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1

Mol Wt

906.9400000000005

Mol Log P

11.00419999999997

In Ch Ikey

ZVULRZLKHBBDMD-UXGYSEAKSA-N

Tcm Name

显轴买麻藤

Tcm Name2

XIAN ZHOU MAI MA TENG

Mol2 Path

/TCM_database/2007_3d_all/08867.mol2

Reference

4200

Num Hdonors

Tcm Name En

Spinach Jointfir

Drug Likeness

0.065

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9[C@@H]([C@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9C(C(OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O

Herb Alias Names

462636-74-45-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol5-((2S,3S)-4-hydroxy-6-((2S,3S)-4-hydroxy-6-((2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-((E)-2-(4-hydroxyphenyl)ethenyl)-2,3-dihydro-1-benzofuran-3-yl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diolAKOS040734896FS-7756

Molecular Weight

906.270

Molecular Weight

906.9 g/mol

Molecular Formula

C56H42O12

Molecular Formula

C56H42O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.951

Quantitative Estimate Of Drug Likeness（Qed）

0.065