Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28103
- Core Entity Id
- 34423
- Source Entity Count
- 1
- Preferred Name
- Nyssoside
- Name En
- Pubchem Id
- 10413264
- Smiles Canonical
- COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C22H18O13
- Molecular Weight
- 490.3730
- Inchikey
- MSBCRZZTWJVLJV-CGWYSGAGSA-N
- Inchi
- InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5936
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nyssoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nyssoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nyssoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nyssoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
182138-70-1
Role
alias
Source
HERB_v2
Preferred
No
Name
182138-70-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961980
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961980
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517610
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517610
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-76354
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-76354
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10503
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10503
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione182138-70-1AKOS032961980CHEMBL517610DA-76354FS-10503
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037610
Npass
NPC38438
Tcmid
15871
Pub Chem
10413264
Tcmbank
TCMBANKIN034792
Etcm Ingredient
Nyssoside
Itcmdb Generated
ITX-INGREDIENT-EAAF88ADBB96
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1
Mol Wt
490.3730000000002
Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
-0.5936000000000001
In Ch Ikey
MSBCRZZTWJVLJV-CGWYSGAGSA-N
Num Hdonors
4
Drug Likeness
0.21
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
182138-70-112-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione12-methoxy-13-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,5,10,17-tetraoxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dioneCHEMBL517610AKOS032961980DA-76354FS-10503
Molecular Weight
490.070
Molecular Weight
490.4 g/mol
Molecular Formula
C22H18O13
Molecular Formula
C22H18O13
Molecular Formula
C22H18O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.210