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
- 33287
- Core Entity Id
- 40191
- Source Entity Count
- 1
- Preferred Name
- Sibiricaxanthone a
- Name En
- Pubchem Id
- 21581292
- Smiles Canonical
- C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O
- Molecular Formula
- C24H26O14
- Molecular Weight
- 538.4580
- Inchikey
- RQGJKXKUUWCQNK-ZBQXNOHASA-N
- Inchi
- InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2/t13-,17-,19+,20-,21+,22+,23-,24-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9572
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiricaxanthone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sibiricaxanthone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sibiricaxanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sibiricaxanthone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sibiricaxanthone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
241125-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
241125-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760083
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760083
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0131101
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0131101
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77835
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77835
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7499
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7499
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one241125-76-8AKOS040760083CS-0131101DA-77835HY-N7499
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043959
Npass
NPC159575
Tcmid
19841
Sym Map
SMIT26791
Pub Chem
21581292
Tcmbank
TCMBANKIN042691
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2/t13-,17-,19+,20-,21+,22+,23-,24-/m1/s1
Mol Wt
538.4580000000003
Smiles
C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O
Mol Log P
-1.957200000000001
Version
v2
In Ch Ikey
RQGJKXKUUWCQNK-ZBQXNOHASA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/19856.mol2
Reference
691
Num Hdonors
9
Drug Likeness
0.16
Num Hacceptors
14
Isomeric Smiles
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O
Herb Alias Names
241125-76-82-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-oneHY-N7499AKOS040760083DA-77835CS-01311012-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
Molecular Weight
538.5 g/mol
Molecule Formula
C24H26O14
Molecular Formula
C24H26O14
Molecular Formula
C24H26O14
Num Rotatable Bonds
5