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
- 33299
- Core Entity Id
- 40205
- Source Entity Count
- 1
- Preferred Name
- Sibiricose a6
- Name En
- Pubchem Id
- 138114795
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O
- Molecular Formula
- C23H32O15
- Molecular Weight
- 548.4940
- Inchikey
- WTCVROXOIQEIRC-IBVGEFGBSA-N
- Inchi
- InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -3.4085
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiricose A6
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sibiricose A6
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricose A6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sibiricose A6
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sibiricose a6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sibiricose a6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
XI BO L l YA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1ST169149
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST169149
Role
alias
Source
HERB_v2
Preferred
No
Name
241125-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
241125-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228308
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228308
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3581236
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3581236
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77839
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77839
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2172
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2172
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385084-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385084-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
SibiricoseA6
Role
alias
Source
HERB_v2
Preferred
No
Name
SibiricoseA6
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
XI BO L l YA YUAN ZHI1ST169149241125-75-7CHEBI:228308CHEMBL3581236DA-77839HY-N2172NCGC00385084-01SibiricoseA6[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043973
Tcmid
19851
Sym Map
SMIT26794
Pub Chem
1381147956326021
Tcmbank
TCMBANKIN041264
Etcm Ingredient
Sibiricose A6
Itcmdb Generated
ITX-INGREDIENT-86C123D89C02
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
Mol Wt
548.4940000000003
Mol Log P
-3.408499999999996
Version
v2
In Ch Ikey
WTCVROXOIQEIRC-IBVGEFGBSA-N
Suppress
0
Tcm Name2
XI BO L l YA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/19866.mol2
Reference
691
Num Hdonors
8
Drug Likeness
0.105
Num Hacceptors
15
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O
Herb Alias Names
241125-75-7[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateSibiricoseA6CHEMBL3581236CHEBI:228308HY-N2172NCGC00385084-01DA-778391ST169149
Molecular Weight
548.170
Molecular Weight
548.5 g/mol
Molecule Formula
C23H32O15
Molecular Formula
C23H32O15
Molecular Formula
C23H32O15
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.105