IngredientID 32098

Rubian

C25H26O13

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32098
Core Entity Id: 38866
Source Entity Count: 1
Preferred Name: Rubian
Name En
Pubchem Id: 92101
Smiles Canonical: C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O
Molecular Formula: C25H26O13
Molecular Weight: 534.4700
Inchikey: GCGGSVAWTYHZBI-CVQRFVFPSA-N
Inchi: InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1
Isomeric Smiles: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O
Cas Id
Ob Score: 23.8990
Mol Logp: -2.1904
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 5
Drug Likeness: 0.1860
Polar Surface Area: 213.0000
Molecular Volume: 319.0000
Alogp: -1.0000

Names

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

Name

Rubianic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ruberythric acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ruberythric acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rubian

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rubian

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rubianic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rubianic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rubianic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rubianic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ruberythric acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ruberythric acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

rubian

Role

preferred

Source

TCMBank

Preferred

Yes

Name

茜草

Role

TCM_name

Source

TCMBank

Preferred

Name

Madder

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Hydroxy-2-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)anthraquinone

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-9,10-anthraquinone

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

152-84-1

Role

alias

Source

itcmdb_public

Preferred

Name

152-84-1

Role

alias

Source

TCMBank

Preferred

Name

152-84-1

Role

alias

Source

HERB_v2

Preferred

Name

4-17-00-03462 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

Alizarin primeveroside

Role

alias

Source

itcmdb_public

Preferred

Name

Alizarin primeveroside

Role

alias

Source

TCMBank

Preferred

Name

Alizarin primeveroside

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0071586

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 0071586

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0071586

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4531

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4531

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 4531

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 205-808-9

Role

alias

Source

TCMBank

Preferred

Name

EINECS 205-808-9

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 205-808-9

Role

alias

Source

itcmdb_public

Preferred

Name

Glucopyranoside, 1-hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-

Role

alias

Source

TCMBank

Preferred

Name

RUBIAN

Role

alias

Source

itcmdb_public

Preferred

Name

RUBIAN

Role

alias

Source

HERB_v2

Preferred

Name

Ruberythric acid

Role

alias

Source

TCMBank

Preferred

Name

Ruberythric acid

Role

alias

Source

itcmdb_public

Preferred

Name

Ruberythric acid

Role

alias

Source

HERB_v2

Preferred

Name

Rubianic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Rubianic acid

Role

alias

Source

HERB_v2

Preferred

Name

Rubierythric acid

Role

alias

Source

itcmdb_public

Preferred

Name

Rubierythric acid

Role

alias

Source

HERB_v2

Preferred

Name

Rubierythric acid

Role

alias

Source

TCMBank

Preferred

Name

UNII-4360A2Y7JD

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-4360A2Y7JD

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-1-Hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.化瘀止血药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

stasis-resolving hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Rubianic AcidRuberythric acid茜草Madder1-Hydroxy-2-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)anthraquinone1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-anthracene-9,10-dione1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-9,10-anthraquinone1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione1-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]anthracene-9,10-dione152-84-14-17-00-03462 (Beilstein Handbook Reference)Alizarin primeverosideBRN 0071586CCRIS 4531EINECS 205-808-9Glucopyranoside, 1-hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-Rubierythric acidUNII-4360A2Y7JDbeta-D-1-Hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

152-84-1

Herb

HBIN042516HBIN042546HBIN042547

Npass

NPC53079NPC87857

Tcmid

24245

Tcmsp

MOL006159

Sym Map

SMIT07819

Tcm Id

10732380223808

Pub Chem

92101

Tcmbank

TCMBANKIN022428TCMBANKIN026327TCMBANKIN058481

Etcm Ingredient

ruberythric acid

Itcmdb Generated

ITX-INGREDIENT-646318AEEBA5ITX-INGREDIENT-C1E9F4D283D6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1

Mol Wt

534.4700000000003

Smiles

C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)Oc1([H])c([H])c([H])c(C(=O)c(c(O[H])c(O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(OC3([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c4[H ])c4C5=O)c5c1[H]

37 Flag

C Count

Mol Log P

-2.190399999999999

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GCGGSVAWTYHZBI-CVQRFVFPSA-N

Ob Score

23.89923.899014923.899015

Suppress

Tcm Name

茜草

Mol2 Path

/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/ruberythric acid.mol2

Num Hdonors

Tcm Name En

Madder

Level1 Name

7.止血药(25-26)

Level2 Name

2.化瘀止血药(5-5)

Num H Donors

Drug Likeness

0.186

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

stasis-resolving hemostatic medicinal

Isomeric Smiles

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O

Molecule Weight

534.51

Num H Acceptors

Canonical Smiles

C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O

Herb Alias Names

152-84-1Rubianic acidAlizarin primeverosideRubierythric acidCCRIS 4531EINECS 205-808-9UNII-4360A2Y7JDBRN 0071586RUBIAN

Molecular Weight

534.140

Molecular Volume

319

Molecular Weight

0534534.5 g/mol

Molecular Formula

C25H26O13

Molecular Formula

C25H26O13

Molecular Formula

C25H26O13

Num Rotatable Bonds

Molecular Polar Surface Area

213

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.186