Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32118
- Core Entity Id
- 38888
- Source Entity Count
- 1
- Preferred Name
- Rubiadin primeveroside
- Name En
- Pubchem Id
- 213463
- Smiles Canonical
- CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
- Molecular Formula
- C26H28O13
- Molecular Weight
- 548.4970
- Inchikey
- MICKPSHQKPCYJH-WFLOGZPDSA-N
- Inchi
- InChI=1S/C26H28O13/c1-9-14(6-12-16(17(9)28)19(30)11-5-3-2-4-10(11)18(12)29)38-26-24(35)22(33)21(32)15(39-26)8-37-25-23(34)20(31)13(27)7-36-25/h2-6,13,15,20-28,31-35H,7-8H2,1H3/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1
- Isomeric Smiles
- CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8820
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubiadin Primeveroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubiadin primeveroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubiadin primeveroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubiadin primeveroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rubiadin primeveroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
26388-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
26388-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-17-00-03463 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-17-00-03463 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1-hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1-hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0071982
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0071982
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5220958
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5220958
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranoside, 4-hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, 4-hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubiadin-primveroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubiadin-primveroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubiadinprimeveroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubiadinprimeveroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-4-Hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-4-Hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione26388-47-64-17-00-03463 (Beilstein Handbook Reference)9,10-Anthracenedione, 1-hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-BRN 0071982CHEMBL5220958Glucopyranoside, 4-hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-Rubiadin-primverosideRubiadinprimeverosidebeta-D-4-Hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042544
Tcmid
18985
Sym Map
SMIT26560
Pub Chem
213463
Tcmbank
TCMBANKIN002592
Etcm Ingredient
Rubiadin primeveroside
Itcmdb Generated
ITX-INGREDIENT-96D864E00946ITX-INGREDIENT-B8CE78C0B4DF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H28O13/c1-9-14(6-12-16(17(9)28)19(30)11-5-3-2-4-10(11)18(12)29)38-26-24(35)22(33)21(32)15(39-26)8-37-25-23(34)20(31)13(27)7-36-25/h2-6,13,15,20-28,31-35H,7-8H2,1H3/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1
Mol Wt
548.4970000000003
Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Mol Log P
-1.88198
Version
v2
In Ch Ikey
MICKPSHQKPCYJH-WFLOGZPDSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.186
Num Hacceptors
13
Isomeric Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
Canonical Smiles
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Herb Alias Names
RubiadinprimeverosideRubiadin-primverosideBRN 007198226388-47-6CHEMBL52209584-17-00-03463 (Beilstein Handbook Reference)1-Hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedionebeta-D-4-Hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranosideGlucopyranoside, 4-hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-9,10-Anthracenedione, 1-hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-
Molecular Weight
548.150
Molecular Weight
548.5 g/mol
Molecular Formula
C26H28O13
Molecular Formula
C26H28O13
Molecular Formula
C26H28O13
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.186