Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18270
- Core Entity Id
- 23485
- Source Entity Count
- 1
- Preferred Name
- Epimedin b
- Name En
- Pubchem Id
- 5748393
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O
- Molecular Formula
- C38H48O19
- Molecular Weight
- 808.7830
- Inchikey
- OCZZCFAOOWZSRX-LRHLXKJSSA-N
- Inchi
- InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O
- Cas Id
- 110623-73-9
- Ob Score
- 5.8690
- Mol Logp
- -1.4688
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0990
- Polar Surface Area
- 284.0000
- Molecular Volume
- 514.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epimedin C_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Epimedin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epimedin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epimedin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epimedin C_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epimedin C_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epimedin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epimedin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epimedin c_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epimedin c_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
110623-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
110623-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-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-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5071832
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5071832
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40149341
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40149341
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimedin B_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Epimedin B_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epimedin B_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimedin-B
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimedin-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epmedin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Epmedin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3674180
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3674180
Role
alias
Source
itcmdb_public
Preferred
No
Name
epimedin b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Epimedin C_Qt110623-73-93-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-DTXCID5071832DTXSID40149341Epimedin B_qtEpimedin-BEpmedin BSCHEMBL3674180
Cross References
Trusted external identifiers retained for this final record.
Cas
110623-73-9
Herb
HBIN025374HBIN025376
Tcmid
6959
Tcmsp
MOL004407MOL004408
Sym Map
SMIT06333SMIT06334
Tcm Id
21119
Pub Chem
5748393
Tcmbank
TCMBANKIN035008TCMBANKIN043931
Etcm Ingredient
Epimedin B
Itcmdb Generated
ITX-INGREDIENT-03B6A3FC19FD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
Mol Wt
808.7830000000005
Cas Id
110623-73-9
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O
37 Flag
37
C Count
39
Mol Log P
-1.468799999999998
N Count
0
O Count
18
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
OCZZCFAOOWZSRX-LRHLXKJSSA-N
Ob Score
5.8689579795.8689585.8698.6538.6531258.65312545
Suppress
0
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/Epimedin B.mol2
Num Hdonors
10
Num H Donors
10
Drug Likeness
0.099
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O
Molecule Weight
352.41792.86
Num H Acceptors
18
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O
Herb Alias Names
110623-73-9Epmedin B3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneDTXSID401493414H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-Epimedin-B3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneSCHEMBL3674180DTXCID5071832
Molecular Weight
792.280
Molecular Volume
514
Molecular Weight
808.78
Molecular Formula
C38H48O18
Molecular Formula
C38H48O19
Molecular Formula
C38H48O19
Num Rotatable Bonds
11
Num Rotatable Bonds
11
Molecular Polar Surface Area
284
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.103