Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22302
- Core Entity Id
- 27973
- Source Entity Count
- 1
- Preferred Name
- Iristectorin b
- Name En
- Pubchem Id
- 137706454
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C23H24O12
- Molecular Weight
- 492.4330
- Inchikey
- XVNKSNSGLVWSFS-ZTATXHNCSA-N
- Inchi
- InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- 3.7550
- Mol Logp
- 0.0671
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iristectorin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Iristectorin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Iristectorin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Iristectorin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Iristectorin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iristectorin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
94396-09-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
94396-09-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030530366
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530366
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476291
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476291
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54380
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54380
Role
alias
Source
HERB_v2
Preferred
No
Name
IristectorinB
Role
alias
Source
HERB_v2
Preferred
No
Name
IristectorinB
Role
alias
Source
itcmdb_public
Preferred
No
Name
iristectorin b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one94396-09-5AKOS030530366CHEMBL476291DA-54380IristectorinB
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030345
Tcmid
11179
Tcmsp
MOL003761
Sym Map
SMIT05785
Pub Chem
137706454138911431442573545318487
Tcmbank
TCMBANKIN042670
Etcm Ingredient
Iristectorin B
Itcmdb Generated
ITX-INGREDIENT-D62ED66342AE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
Mol Wt
492.4330000000001
Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
0.0670999999999985
Version
v1,v2
In Ch Ikey
XVNKSNSGLVWSFS-ZTATXHNCSA-N
Ob Score
3.7553.7552339623.755234
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11182.mol2
Reference
6
Num Hdonors
6
Drug Likeness
0.272
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
492.47
Canonical Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
IristectorinB94396-09-55-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCHEMBL476291AKOS030530366DA-543805-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Molecular Weight
492.130
Molecular Weight
492.4 g/mol
Molecular Formula
C23H24O12
Molecular Formula
C23H24O12
Molecular Formula
C23H24O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.272