ITCMDBv1
IngredientID 17028

Didymin

C22H24O9

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17028
Core Entity Id
22097
Source Entity Count
1
Preferred Name
Didymin
Name En
Pubchem Id
102434921
Smiles Canonical
CC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)OC)O)O)O)O
Molecular Formula
C22H24O9
Molecular Weight
432.4250
Inchikey
LBGSZVCVDNTPPJ-WLFXGSQNSA-N
Inchi
InChI=1S/C22H24O9/c1-10-19(25)20(26)21(27)22(29-10)30-13-7-14(23)18-15(24)9-16(31-17(18)8-13)11-3-5-12(28-2)6-4-11/h3-8,10,16,19-23,25-27H,9H2,1-2H3/t10-,16-,19-,20+,21+,22-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC=C(C=C4)OC)O)O)O)O
Cas Id
14259-47-3
Ob Score
38.5510
Mol Logp
-0.8622
Num H Donors
4
Num H Acceptors
14
Num Rotatable Bonds
4
Drug Likeness
0.2080
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Didymin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isosakuranetin-7-Rutinoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Didymin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Didymin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Didymin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isosakuranetin-7-Rutinoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isosakuranetin-7-rutinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isosakuranetin-7-rutinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isosakuranetin-7-rutinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
didymin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
didymin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isosakuranetin-7-rutinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甜橙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Orange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
02Q5OS3TU3
Role
alias
Source
HERB_v2
Preferred
No
Name
02Q5OS3TU3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14259-47-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14259-47-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Didymine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Didymine
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 238-139-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 238-139-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosakuranetin 7-rutinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosakuranetin 7-rutinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosakuranetin-7-O-rutinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosakuranetin-7-O-rutinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosakuranetin-7-beta-rutinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosakuranetin-7-beta-rutinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoponcirin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoponcirin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-02Q5OS3TU3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-02Q5OS3TU3
Role
alias
Source
itcmdb_public
Preferred
No
Name
didymin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
isosakuranetin-7-rutinoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
poncirin_qt
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isosakuranetin-7-Rutinoside甜橙TIAN CHENGSweet Orange02Q5OS3TU314259-47-3DidymineEINECS 238-139-6Isosakuranetin 7-rutinosideIsosakuranetin-7-O-rutinosideIsosakuranetin-7-beta-rutinosideNeoponcirinUNII-02Q5OS3TU3didymin_qtisosakuranetin-7-rutinoside_qtponcirin_qt

Cross References

Trusted external identifiers retained for this final record.

Cas
14259-47-3
Herb
HBIN023737HBIN031213
Npass
NPC70206
Tcmid
1168932768
Tcmsp
MOL005849MOL013428
Sym Map
SMIT07548SMIT14076
Pub Chem
10243492116760075
Tcmbank
TCMBANKIN005107TCMBANKIN016459TCMBANKIN056259
Etcm Ingredient
Isosakuranetin-7-rutinosidedidymin
Itcmdb Generated
ITX-INGREDIENT-889E4388C37EITX-INGREDIENT-92F8836DAC79ITX-INGREDIENT-9301BFC1E8D4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H24O9/c1-10-19(25)20(26)21(27)22(29-10)30-13-7-14(23)18-15(24)9-16(31-17(18)8-13)11-3-5-12(28-2)6-4-11/h3-8,10,16,19-23,25-27H,9H2,1-2H3/t10-,16-,19-,20+,21+,22-/m0/s1InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Mol Wt
432.4250000000001594.5660000000006
Cas Id
14259-47-3
Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)OC)O)O)O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)Oc1([H])c([H])c(OC([H])([H])[H])c([H])c([H])c1[C@@]2([H])C([H])([H])C(=O)c(c(O[H])c([H])c(O[C@]([H])(O[C@]3([H])C([H])([H])O[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@]4([H])O [H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c5[H])c5O2
Mol Log P
-0.86220000000000011.3136
Version
v1,v2
In Ch Ikey
LBGSZVCVDNTPPJ-WLFXGSQNSA-NRMCRQBAILCLJGU-HIBKWJPLSA-N
Ob Score
38.55138.55138638.5513863241.2441.2401275741.240128
Suppress
0
Tcm Name
甜橙
Tcm Name2
TIAN CHENG
Mol2 Path
/TCM_database/2003_3d_all/4528.mol2
Reference
6
Num Hdonors
47
Tcm Name En
Sweet Orange
Drug Likeness
0.2080.564
Num Hacceptors
149
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC=C(C=C4)OC)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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Molecule Weight
286.3594.62
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)OC)O)O)O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Herb Alias Names
14259-47-3NeoponcirinDidymineIsosakuranetin-7-O-rutinoside02Q5OS3TU3Isosakuranetin-7-beta-rutinosideEINECS 238-139-6Isosakuranetin 7-rutinosideUNII-02Q5OS3TU3
Molecular Weight
286.080432.140
Molecular Weight
594.56
Molecular Formula
C16H14O5C22H24O9
Molecular Formula
C28H34O14
Molecular Formula
C22H24O9C28H34O14
Num Rotatable Bonds
47
Fda Maximum Daily Dose (Fdamdd)
0.1380.531
Quantitative Estimate Of Drug Likeness（Qed）
0.5640.887