IngredientID 34260

Swertipunicoside

C33H26O17

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 1Ingredient: 1Links: 1

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34260
Core Entity Id: 41277
Source Entity Count: 1
Preferred Name: Swertipunicoside
Name En
Pubchem Id: 5321573
Smiles Canonical: COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)C6C(C(C(C(O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
Molecular Formula: C33H26O17
Molecular Weight: 694.5540
Inchikey: GNMLPEJAIRBAAO-FLJAPRSHSA-N
Inchi: InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1
Isomeric Smiles: COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.3355
Num H Donors: 11
Num H Acceptors: 17
Num Rotatable Bonds: 4
Drug Likeness: 0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Swertipunicoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Swertipunicoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Swertipunicoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Swertipunicoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

紫红獐牙菜

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI HONG ZHANG YA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Scarlet Swertia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol

Role

alias

Source

HERB_v2

Preferred

Name

(2,4'-Bi-9H-xanthene)-9,9'-dione, 2'-beta-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

(2,4'-Bi-9H-xanthene)-9,9'-dione, 2'-beta-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6,7-tetrahydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

137570-21-9

Role

alias

Source

itcmdb_public

Preferred

Name

137570-21-9

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66538

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66538

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL502311

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL502311

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00160239

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00160239

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

紫红獐牙菜ZI HONG ZHANG YA CAIScarlet Swertia(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol(2,4'-Bi-9H-xanthene)-9,9'-dione, 2'-beta-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-1,3,6,7-tetrahydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside137570-21-9CHEBI:66538CHEMBL502311DTXSID00160239

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045193

Npass

NPC185275

Tcmid

20498

Pub Chem

5321573

Tcmbank

TCMBANKIN039731

Etcm Ingredient

Swertipunicoside

Itcmdb Generated

ITX-INGREDIENT-353CE8A09F51

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1

Mol Wt

694.5540000000003

Mol Log P

1.335500000000005

In Ch Ikey

GNMLPEJAIRBAAO-FLJAPRSHSA-N

Tcm Name

紫红獐牙菜

Tcm Name2

ZI HONG ZHANG YA CAI

Mol2 Path

/TCM_database/2007_3d_all/20514.mol2

Reference

1055, 1076

Num Hdonors

Tcm Name En

Scarlet Swertia

Drug Likeness

0.07

Num Hacceptors

Isomeric Smiles

COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O

Canonical Smiles

COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)C6C(C(C(C(O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O

Herb Alias Names

137570-21-9CHEBI:665381,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-oneDTXSID00160239(2,4'-Bi-9H-xanthene)-9,9'-dione, 2'-beta-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside1,3,6,7-tetrahydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-oneCHEMBL502311

Molecular Weight

694.120

Molecular Weight

694.5 g/mol

Molecular Formula

C33H26O17

Molecular Formula

C33H26O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.185

Quantitative Estimate Of Drug Likeness（Qed）

0.070