Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9624
- Core Entity Id
- 13865
- Source Entity Count
- 1
- Preferred Name
- Acuminatoside
- Name En
- Pubchem Id
- 44259068
- Smiles Canonical
- c1(OC([H])([H])[H])c([H])c([H])c(C2=C(C([H])([H])[C@@]3([H])O[C@@](C([H])([H])[H])([H])[C@@](O[H])([H])C([H])([H])[C@@]3(O[C@@]4([H])O[C@@](C([H])([H])[H])([H])[C@@](O[H])([H])[C@@](O[H])([H])[C@@]4([ H])O[H])[H])C(=O)c5c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]6([H])[C@@](O[C@@]7([H])[C@@](O[H])([H])[C@@]([H])(O[H])[C@@](O[H])([H])[C@@](C([H])([H])O[H])([H])C7([H])[H])([H])[ C@@](O[H])([H])[C@@](O[H])([H])[C@@](C([H])([H])O[H])([H])O6)c([H])c5O[H])O2)c([H])c1[H]
- Molecular Formula
- C45H60O24
- Molecular Weight
- 984.9510
- Inchikey
- NXXVKOAEAAJROE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C45H60O24/c1-15(2)6-11-20-22(63-45-41(34(57)29(52)24(14-47)65-45)69-43-36(59)32(55)28(51)23(13-46)64-43)12-21(48)25-30(53)39(37(66-38(20)25)18-7-9-19(60-5)10-8-18)67-44-40(33(56)27(50)17(4)62-44)68-42-35(58)31(54)26(49)16(3)61-42/h6-10,12,16-17,23-24,26-29,31-36,40-52,54-59H,11,13-14H2,1-5H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC=C(C=C7)OC)C)O)O)O)O)O
- Cas Id
- Ob Score
- 3.0138
- Mol Logp
- -3.2561
- Num H Donors
- 13
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0710
- Polar Surface Area
- 334.0000
- Molecular Volume
- 627.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acuminatoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acuminatoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acuminatoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acuminatoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acuminatoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acuminatoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium koreanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
142735-71-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
142735-71-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2-O-Hexopyranosylhexopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2-O-Hexopyranosylhexopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Anhydroicaritin-3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-7-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Anhydroicaritin-3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-7-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70931615
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70931615
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
淫羊藿Epimedium koreanumEpimedium Herb142735-71-54H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-7-[(2-O-Hexopyranosylhexopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneAnhydroicaritin-3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-7-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosideDTXSID7093161513.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014651
Tcmsp
MOL004392
Sym Map
SMIT06320
Pub Chem
442590685748502
Tcmbank
TCMBANKIN037346
Etcm Ingredient
Acuminatoside
Itcmdb Generated
ITX-INGREDIENT-B593A8839DDE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C45H60O24/c1-15(2)6-11-20-22(63-45-41(34(57)29(52)24(14-47)65-45)69-43-36(59)32(55)28(51)23(13-46)64-43)12-21(48)25-30(53)39(37(66-38(20)25)18-7-9-19(60-5)10-8-18)67-44-40(33(56)27(50)17(4)62-44)68-42-35(58)31(54)26(49)16(3)61-42/h6-10,12,16-17,23-24,26-29,31-36,40-52,54-59H,11,13-14H2,1-5H3
Mol Wt
984.9510000000009
Smiles
c1(OC([H])([H])[H])c([H])c([H])c(C2=C(C([H])([H])[C@@]3([H])O[C@@](C([H])([H])[H])([H])[C@@](O[H])([H])C([H])([H])[C@@]3(O[C@@]4([H])O[C@@](C([H])([H])[H])([H])[C@@](O[H])([H])[C@@](O[H])([H])[C@@]4([
H])O[H])[H])C(=O)c5c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]6([H])[C@@](O[C@@]7([H])[C@@](O[H])([H])[C@@]([H])(O[H])[C@@](O[H])([H])[C@@](C([H])([H])O[H])([H])C7([H])[H])([H])[
C@@](O[H])([H])[C@@](O[H])([H])[C@@](C([H])([H])O[H])([H])O6)c([H])c5O[H])O2)c([H])c1[H]
37 Flag
37
C Count
47
Mol Log P
-3.256099999999989
N Count
0
O Count
21
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NXXVKOAEAAJROE-UHFFFAOYSA-N
Ob Score
3.0138247843.0138253.014
Suppress
0
Tcm Name
淫羊藿
Tcm Name2
Epimedium koreanum
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/Acuminatoside.mol2
Num Hdonors
13
Tcm Name En
Epimedium Herb
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
12
Drug Likeness
0.071
Num Hacceptors
24
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC=C(C=C7)OC)C)O)O)O)O)O
Molecule Weight
985.05
Num H Acceptors
21
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC=C(C=C7)OC)C)O)O)O)O)O
Herb Alias Names
142735-71-57-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneAnhydroicaritin-3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-7-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranoside4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-DTXSID709316157-[(2-O-Hexopyranosylhexopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside
Molecular Weight
984.350
Molecular Volume
627
Molecular Weight
965
Molecular Formula
C45H60O24
Molecular Formula
C47H64O21
Molecular Formula
C45H60O24
Num Rotatable Bonds
14
Num Rotatable Bonds
14
Molecular Polar Surface Area
334
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.071