Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19245
- Core Entity Id
- 24571
- Source Entity Count
- 1
- Preferred Name
- Spinosin_qt
- Name En
- Pubchem Id
- 44258346
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C28H32O15
- Molecular Weight
- 608.5490
- Inchikey
- QLOUGKRWTZAXFE-BKUXFANNSA-N
- Inchi
- InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- 16049-42-6
- Ob Score
- 15.7990
- Mol Logp
- -2.1322
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1390
- Polar Surface Area
- 245.0000
- Molecular Volume
- 364.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spinosin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Flavocommelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flavocommelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavocommelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavocommelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spinosin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spinosin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spinosin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertisin; 4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Swertisin; 4'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
flavocommelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
spinosin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
swertisin; 4'-o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16049-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
16049-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methoxy-6-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-2-(4-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-methoxy-6-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-2-(4-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347407
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347407
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavocommelin
Role
alias
Source
TCMBank
Preferred
No
Name
Flavocommelin_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavocommelin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Flavocommelin_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavocommelitin 4'-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111003
Role
alias
Source
TCMBank
Preferred
No
Name
Q63398987
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63398987
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
FlavocommelinSwertisin; 4'-o-beta-d-glucopyranoside16049-42-65-hydroxy-7-methoxy-6-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-2-(4-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneDTXSID601347407Flavocommelin_qtFlavocommelitin 4'-beta-D-glucopyranosideLMPK12111003Q63398987
Cross References
Trusted external identifiers retained for this final record.
Cas
16049-42-6
Herb
HBIN026547HBIN044527HBIN045195
Npass
NPC154573
Tcmid
7816
Tcmsp
MOL006836MOL006837
Sym Map
SMIT01422SMIT08390SMIT08391
Tcm Id
4352690
Pub Chem
442583465317357
Tcmbank
TCMBANKIN008561TCMBANKIN020304TCMBANKIN048043
Etcm Ingredient
Flavocommelin
Itcmdb Generated
ITX-INGREDIENT-695E25101084
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
Mol Wt
608.5490000000003
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O
37 Flag
37
C Count
28
Mol Log P
-2.1322
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QLOUGKRWTZAXFE-JFECCKQBSA-N
Ob Score
15.79915.7990145815.79901532.5836701
Suppress
01
Mol2 Path
/TCM_database/2003_3d_all/3095.mol2
Reference
6
Num Hdonors
9
Num H Donors
9
Drug Likeness
0.139
Num Hacceptors
15
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Molecule Weight
446.44608.6
Num H Acceptors
15
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
16049-42-65-hydroxy-7-methoxy-6-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-2-(4-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one5-hydroxy-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneDTXSID6013474075-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneQ63398987
Molecular Weight
608.170
Molecular Volume
364
Molecular Weight
608.5 g/mol608.54
Molecule Formula
C28H32O15
Molecular Formula
C28H32O15
Molecular Formula
C28H32O15
Molecular Formula
C28H32O15
Num Rotatable Bonds
7
Link Ingredient Id
1422.0
Num Rotatable Bonds
7
Molecular Polar Surface Area
245
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.139