IngredientID 7232

Specioside

C17H14O5

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7232
Core Entity Id: 11220
Source Entity Count: 1
Preferred Name: Specioside
Name En
Pubchem Id: 11948661
Smiles Canonical: C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C17H14O5
Molecular Weight: 298.2940
Inchikey: SKNVKBJSSSJNCI-UIBFFPKISA-N
Inchi: InChI=1S/C17H14O5/c18-12-4-1-10(2-5-12)14-9-17(21)22-16-8-13(19)6-3-11(16)7-15(14)20/h1-6,8-9,15,18-20H,7H2/t15-/m0/s1
Isomeric Smiles: C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id: 126617-61-6
Ob Score: 44.3410
Mol Logp: -1.6204
Num H Donors: 3
Num H Acceptors: 12
Num Rotatable Bonds: 1
Drug Likeness: 0.1410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(5S)-5,9-Dihydroxy-4-(4-Hydroxyphenyl)-5,6-Dihydro-1-Benzoxocin-2-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Specioside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(5S)-5,9-Dihydroxy-4-(4-Hydroxyphenyl)-5,6-Dihydro-1-Benzoxocin-2-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5S)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(5S)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5s)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(5s)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Specioside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Specioside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Specioside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

specioside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

specioside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-Specioside

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Specioside

Role

alias

Source

itcmdb_public

Preferred

Name

(3Z,5S)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one

Role

alias

Source

TCMBank

Preferred

Name

6-O-(E)-p-Coumaroylcatalpol

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-(E)-p-Coumaroylcatalpol

Role

alias

Source

HERB_v2

Preferred

Name

6-O-(p-Coumaroyl)catalpol

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-(p-Coumaroyl)catalpol

Role

alias

Source

HERB_v2

Preferred

Name

72514-90-0

Role

alias

Source

HERB_v2

Preferred

Name

72514-90-0

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:181647

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:181647

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2332355

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2332355

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801318410

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801318410

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-18461

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-18461

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_015805

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_015805

Role

alias

Source

HERB_v2

Preferred

Name

NCI60_015805

Role

alias

Source

TCMBank

Preferred

Name

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

[(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(5S)-5,9-Dihydroxy-4-(4-Hydroxyphenyl)-5,6-Dihydro-1-Benzoxocin-2-One(-)-Specioside(3Z,5S)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one6-O-(E)-p-Coumaroylcatalpol6-O-(p-Coumaroyl)catalpol72514-90-0CHEBI:181647CHEMBL2332355DTXSID801318410GLXC-18461NCI60_015805[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate[(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas

126617-61-6

Herb

HBIN011924HBIN044486

Npass

NPC46644

Tcmsp

MOL002797MOL002798

Sym Map

SMIT04980SMIT04981

Pub Chem

11948661146159607371598644048973150575

Tcmbank

TCMBANKIN001825TCMBANKIN014247

Etcm Ingredient

(5S)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-onespecioside

Itcmdb Generated

ITX-INGREDIENT-042CDBCFBAC2ITX-INGREDIENT-3FDACACFDD0C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H14O5/c18-12-4-1-10(2-5-12)14-9-17(21)22-16-8-13(19)6-3-11(16)7-15(14)20/h1-6,8-9,15,18-20H,7H2/t15-/m0/s1InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1

Mol Wt

298.294508.4760000000001

Cas Id

126617-61-6

Smiles

C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)OC1C(C(=CC(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O)O

Mol Log P

-1.6203999999999992.0038

Version

v1,v2

In Ch Ikey

SKNVKBJSSSJNCI-UIBFFPKISA-NWRIXGOHFTHKWMM-HNNXBMFYSA-N

Ob Score

44.34144.34146144.341461159.6849.6844069.684406265

Suppress

Num Hdonors

Drug Likeness

0.1410.554

Num Hacceptors

125

Isomeric Smiles

C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC1[C@@H](C(=CC(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O)O

Molecule Weight

298.31460.47

Canonical Smiles

C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)OC1C(C(=CC(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O)O

Herb Alias Names

NCI60_015805

Molecular Weight

298.080460.140

Molecular Weight

460.43

Molecular Formula

C17H14O5C23H24O10

Molecular Formula

C23H24O10

Molecular Formula

C17H14O5C24H28O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0740.296

Quantitative Estimate Of Drug Likeness（Qed）

0.2660.623