Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32169
- Core Entity Id
- 38945
- Source Entity Count
- 1
- Preferred Name
- Rubricauloside
- Name En
- Pubchem Id
- 154731232
- Smiles Canonical
- CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
- Molecular Formula
- C27H38O15
- Molecular Weight
- 602.5860
- Inchikey
- CKHYWBSGQWYTKJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H38O15/c1-26(2,17(29)7-13-15(37-4)8-14(36-3)12-5-6-18(30)41-22(12)13)42-24-21(33)20(32)19(31)16(40-24)9-38-25-23(34)27(35,10-28)11-39-25/h5-6,8,16-17,19-21,23-25,28-29,31-35H,7,9-11H2,1-4H3
- Isomeric Smiles
- CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
- Cas Id
- 134018-84-1
- Ob Score
- 58.3630
- Mol Logp
- -2.2264
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubricauloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubricauloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubricauloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubricauloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rubricauloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
134018-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
134018-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-3-hydroxy-2-methylbutan-2-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-3-hydroxy-2-methylbutan-2-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dimethoxy-8-(2'-hydroxy-3'-methyl-3'-O-beta-D-apiofuranosyl(1-6)-beta-D-glucopyranosylbutyl)coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethoxy-8-(2'-hydroxy-3'-methyl-3'-O-beta-D-apiofuranosyl(1-6)-beta-D-glucopyranosylbutyl)coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[3-[(2S,3S,6S)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,4-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O3DX7
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040753858
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753858
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00928391
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00928391
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
134018-84-14-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-3-hydroxy-2-methylbutan-2-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside5,7-Dimethoxy-8-(2'-hydroxy-3'-methyl-3'-O-beta-D-apiofuranosyl(1-6)-beta-D-glucopyranosylbutyl)coumarin8-[3-[(2S,3S,6S)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,4-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one8-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-oneAC1O3DX7AKOS040753858DTXSID00928391
Cross References
Trusted external identifiers retained for this final record.
Cas
134018-84-1
Herb
HBIN042599
Tcmid
19025
Tcmsp
MOL013093
Sym Map
SMIT00854
Pub Chem
154731232196862
Tcmbank
TCMBANKIN033843
Etcm Ingredient
Rubricauloside
Itcmdb Generated
ITX-INGREDIENT-52E1F0AD1B83
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H38O15/c1-26(2,17(29)7-13-15(37-4)8-14(36-3)12-5-6-18(30)41-22(12)13)42-24-21(33)20(32)19(31)16(40-24)9-38-25-23(34)27(35,10-28)11-39-25/h5-6,8,16-17,19-21,23-25,28-29,31-35H,7,9-11H2,1-4H3
Mol Wt
602.5860000000007
Cas Id
134018-84-1
Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Mol Log P
-2.226399999999996
Version
v1,v2
In Ch Ikey
CKHYWBSGQWYTKJ-UHFFFAOYSA-N
Ob Score
58.36358.3633215158.363322
Suppress
0
Num Hdonors
7
Drug Likeness
0.135
Num Hacceptors
15
Isomeric Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Molecule Weight
602.65
Canonical Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Herb Alias Names
134018-84-18-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one5,7-Dimethoxy-8-(2'-hydroxy-3'-methyl-3'-O-beta-D-apiofuranosyl(1-6)-beta-D-glucopyranosylbutyl)coumarinDTXSID00928391AKOS0407538584-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-3-hydroxy-2-methylbutan-2-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside
Molecular Weight
602.220
Molecular Weight
602.58
Molecule Formula
C27H38O15
Molecular Formula
C27H38O15
Molecular Formula
C27H38O15
Molecular Formula
C27H38O15
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.810
Quantitative Estimate Of Drug Likeness（Qed）
0.110