Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5036
- Core Entity Id
- 8789
- Source Entity Count
- 1
- Preferred Name
- 3-odemethylswertipunicoside
- Name En
- Pubchem Id
- 10372399
- Smiles Canonical
- C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)O)C4=C5C(=C(C(=C4O)C6C(C(C(C(O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
- Molecular Formula
- C32H24O17
- Molecular Weight
- 680.5270
- Inchikey
- SSBJLFDANWAXNG-KPTZWRFBSA-N
- Inchi
- InChI=1S/C32H24O17/c33-6-16-24(41)28(45)29(46)32(49-16)21-25(42)17(31-20(27(21)44)22(39)8-3-10(35)11(36)5-14(8)47-31)9-4-13(38)30-19(23(9)40)26(43)18-12(37)1-7(34)2-15(18)48-30/h1-5,16,24,28-29,32-38,40-42,44-46H,6H2/t16-,24-,28+,29-,32+/m1/s1
- Isomeric Smiles
- C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0325
- Num H Donors
- 12
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Odemethylswertipunicoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-odemethylswertipunicoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-odemethylswertipunicoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Demethylswertipunicoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Demethylswertipunicoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1214707
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1214707
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)xanthen-9-one1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one3-O-DemethylswertipunicosideCHEMBL1214707
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009313
Npass
NPC265380
Tcmid
40230
Pub Chem
10372399
Tcmbank
TCMBANKIN010019
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H24O17/c33-6-16-24(41)28(45)29(46)32(49-16)21-25(42)17(31-20(27(21)44)22(39)8-3-10(35)11(36)5-14(8)47-31)9-4-13(38)30-19(23(9)40)26(43)18-12(37)1-7(34)2-15(18)48-30/h1-5,16,24,28-29,32-38,40-42,44-46H,6H2/t16-,24-,28+,29-,32+/m1/s1
Mol Wt
680.5270000000004
Smiles
C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)O)C4=C5C(=C(C(=C4O)C6C(C(C(C(O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
Mol Log P
1.032500000000004
In Ch Ikey
SSBJLFDANWAXNG-KPTZWRFBSA-N
Num Hdonors
12
Drug Likeness
0.071
Num Hacceptors
17
Isomeric Smiles
C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
Canonical Smiles
C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)O)C4=C5C(=C(C(=C4O)C6C(C(C(C(O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
Herb Alias Names
3-O-Demethylswertipunicoside1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)xanthen-9-oneCHEMBL1214707
Molecular Weight
680.5 g/mol
Molecular Formula
C32H24O17
Molecular Formula
C32H24O17
Num Rotatable Bonds
3