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
- 33288
- Core Entity Id
- 40193
- Source Entity Count
- 1
- Preferred Name
- Sibiricaxanthone b
- Name En
- Pubchem Id
- 137795688
- Smiles Canonical
- C1C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O
- Molecular Formula
- C24H26O14
- Molecular Weight
- 538.4580
- Inchikey
- LLMCZIBSELEBMK-UKHOTDCGSA-N
- Inchi
- InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)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 B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricaxanthone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiricaxanthone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sibiricaxanthones B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricaxanthones b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiricaxanthones b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sibiricaxanthone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sibiricaxanthones b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
241125-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
241125-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34883
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34883
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515190
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515190
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189509
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189509
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77836
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77836
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2171
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2171
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD29078973
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD29078973
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-29928
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-29928
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sibiricaxanthone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sibiricaxanthone B
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sibiricaxanthones B2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one241125-81-5AC-34883AKOS037515190CHEBI:189509DA-77836HY-N2171MFCD29078973MS-29928
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043960HBIN043962
Npass
NPC106731
Tcmid
1984225295
Pub Chem
13779568821581293
Tcmbank
TCMBANKIN037395TCMBANKIN049803
Etcm Ingredient
Sibiricaxanthone BSibiricaxanthones B
Itcmdb Generated
ITX-INGREDIENT-7832C9CE3C8BITX-INGREDIENT-BE0DAFF4E349
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1
Mol Wt
538.4580000000003
Smiles
C1C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)OC1C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C5=C(O4)C=CC(=C5)O)O)CO)O)O)O)(CO)O
Mol Log P
-1.957200000000001
In Ch Ikey
LLMCZIBSELEBMK-UKHOTDCGSA-N
Mol2 Path
/TCM_database/2007_3d_all/19857.mol2
Reference
691
Num Hdonors
9
Drug Likeness
0.16
Num Hacceptors
14
Isomeric Smiles
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O
Herb Alias Names
241125-81-52-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-oneMFCD29078973CHEBI:189509HY-N2171AKOS037515190AC-34883DA-77836MS-29928
Molecular Weight
538.130
Molecular Weight
538.5 g/mol
Molecular Formula
C24H26O14
Molecular Formula
C24H26O14
Molecular Formula
C24H26O14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.160