Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19385
- Core Entity Id
- 24727
- Source Entity Count
- 1
- Preferred Name
- Fortunellin
- Name En
- Pubchem Id
- 15559329
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
- Molecular Formula
- C28H32O14
- Molecular Weight
- 592.5500
- Inchikey
- MLWDGPFGTFOLRJ-CUVHLRMHSA-N
- Inchi
- InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
- Cas Id
- 20633-93-6
- Ob Score
- 35.6540
- Mol Logp
- -0.7953
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fortunellin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fortunellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fortunellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fortunellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fortunellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20633-93-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
20633-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-((2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00861996
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00861996
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00063944
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00063944
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4649125
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4649125
Role
alias
Source
itcmdb_public
Preferred
No
Name
fortunellin
Role
alias
Source
TCMBank
Preferred
No
Name
hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20633-93-64H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-((2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromone7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4-chromenoneDTXSID00861996MFCD00063944SCHEMBL4649125hydrate
Cross References
Trusted external identifiers retained for this final record.
Cas
20633-93-6
Herb
HBIN026710
Tcmid
7929
Tcmsp
MOL011616
Sym Map
SMIT12489
Pub Chem
15559329155593305317385
Tcmbank
TCMBANKIN007664
Etcm Ingredient
Fortunellin
Itcmdb Generated
ITX-INGREDIENT-B818F501B2D7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Mol Wt
592.5500000000006
Cas Id
20633-93-6
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
Mol Log P
-0.7953000000000001
Version
v1,v2
In Ch Ikey
MLWDGPFGTFOLRJ-CUVHLRMHSA-N
Ob Score
35.65435.6541428435.654143
Suppress
0
Num Hdonors
7
Drug Likeness
0.179
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
Molecule Weight
592.6
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
Herb Alias Names
20633-93-67-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-((2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-onehydrate7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-onehydrateSCHEMBL4649125DTXSID00861996MFCD00063944
Molecular Weight
592.180
Molecular Weight
592.55
Molecular Formula
C28H32O14
Molecular Formula
C28H32O14
Molecular Formula
C28H32O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.179