Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17645
- Core Entity Id
- 22784
- Source Entity Count
- 1
- Preferred Name
- Ducheside a
- Name En
- Pubchem Id
- 5316973
- Smiles Canonical
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(CO5)O)O)O)O
- Molecular Formula
- C20H16O12
- Molecular Weight
- 448.3360
- Inchikey
- VAXNJGHUQUHOGC-ZDLAQBPYSA-N
- Inchi
- InChI=1S/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2720
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ducheside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ducheside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ducheside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ducheside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
176665-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
176665-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962238
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962238
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024214
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024214
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52738
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52738
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10490
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10490
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3787
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3787
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3-methoxy-7-(beta-D-xylopyranosyloxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3-methoxy-7-(beta-D-xylopyranosyloxy)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
176665-78-46,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneAKOS032962238CS-0024214DA-52738FS-10490HY-N3787[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3-methoxy-7-(beta-D-xylopyranosyloxy)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024540
Tcmid
6618
Pub Chem
531697378384860
Tcmbank
TCMBANKIN004198
Etcm Ingredient
Ducheside A
Itcmdb Generated
ITX-INGREDIENT-FBE070A0310E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/m1/s1
Mol Wt
448.3360000000001
Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(CO5)O)O)O)O
Mol Log P
-0.2720000000000001
In Ch Ikey
VAXNJGHUQUHOGC-ZDLAQBPYSA-N
Num Hdonors
5
Drug Likeness
0.204
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(CO5)O)O)O)O
Herb Alias Names
176665-78-46,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3-methoxy-7-(beta-D-xylopyranosyloxy)-6,14-dihydroxy-7-methoxy-13-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneHY-N3787AKOS032962238DA-52738FS-10490CS-0024214
Molecular Weight
448.060
Molecular Weight
448.3 g/mol
Molecular Formula
C20H16O12
Molecular Formula
C20H16O12
Molecular Formula
C20H16O12
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.214
Quantitative Estimate Of Drug Likeness（Qed）
0.204