Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6947
- Core Entity Id
- 10902
- Source Entity Count
- 1
- Preferred Name
- Robinin
- Name En
- Pubchem Id
- 12314990
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
- Molecular Formula
- C33H40O19
- Molecular Weight
- 740.6640
- Inchikey
- PEFASEPMJYRQBW-DQNJWZGDSA-N
- Inchi
- InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
- Cas Id
- 301-19-9
- Ob Score
- 39.8437
- Mol Logp
- -2.8920
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1100
- Polar Surface Area
- 304.0000
- Molecular Volume
- 447.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Robinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
robinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
robinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
301-19-9
Role
alias
Source
HERB_v2
Preferred
No
Name
301-19-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
75RT1VGM60
Role
alias
Source
HERB_v2
Preferred
No
Name
75RT1VGM60
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8878
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8878
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3143891
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3143891
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 206-113-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 206-113-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-rutinosyl 7-O-alpha-L-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-rutinosyl 7-O-alpha-L-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3-O-gal-rham-7-O-rham
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-3-O-gal-rham-7-O-rham
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3-O-robinoside-7-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-3-O-robinoside-7-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00016940
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00016940
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 9222
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 9222
Role
alias
Source
HERB_v2
Preferred
No
Name
ROBININ [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROBININ [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-75RT1VGM60
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-75RT1VGM60
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Hydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Chromone301-19-95-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-4-chromenone75RT1VGM60CHEBI:8878CHEMBL3143891EINECS 206-113-3Kaempferol 3-rutinosyl 7-O-alpha-L-rhamnosideKaempferol-3-O-gal-rham-7-O-rhamKaempferol-3-O-robinoside-7-O-rhamnosideMFCD00016940NSC 9222ROBININ [MI]UNII-75RT1VGM60
Cross References
Trusted external identifiers retained for this final record.
Cas
301-19-9
Herb
HBIN011583HBIN042354
Npass
NPC186816NPC272891
Tcmid
18844
Tcmsp
MOL005576MOL006070MOL011828
Sym Map
SMIT00627SMIT07315
Tcm Id
109423795
Pub Chem
12314990216762974425875752816935351997
Tcmbank
TCMBANKIN027093TCMBANKIN048960
Etcm Ingredient
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromonerobinin
Itcmdb Generated
ITX-INGREDIENT-4523C568AD9FITX-INGREDIENT-A143B0352DCB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
Mol Wt
740.6640000000008
Cas Id
301-19-9
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
37 Flag
37
C Count
33
Mol Log P
-2.891999999999997
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PEFASEPMJYRQBW-DQNJWZGDSA-NPEFASEPMJYRQBW-HKWQTAEVSA-N
Ob Score
39.84373139.8437310639.8445.025.0202925.020292252
Suppress
0
Mol2 Path
/TCM_database/5.理气药(22-22)/刀豆/structure/robinin.mol2
Num Hdonors
11
Num H Donors
11
Drug Likeness
0.11
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
Molecule Weight
592.6740.73
Num H Acceptors
19
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL3143891MFCD00016940Kaempferol 3-rutinosyl 7-O-alpha-L-rhamnoside
Molecular Weight
740.220
Molecular Volume
447
Molecular Weight
740.66
Molecule Formula
C33H40O19
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Num Rotatable Bonds
8
Num Rotatable Bonds
8
Molecular Polar Surface Area
304
Fda Maximum Daily Dose (Fdamdd)
0.0010.003
Quantitative Estimate Of Drug Likeness（Qed）
0.110