Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19520
- Core Entity Id
- 24879
- Source Entity Count
- 1
- Preferred Name
- Furosin
- Name En
- Pubchem Id
- 101921699
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=O)C(C5(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O
- Molecular Formula
- C27H22O19
- Molecular Weight
- 650.4540
- Inchikey
- CXTMLIMZRPKULL-YXYYPBJFSA-N
- Inchi
- InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=O)C(C5([C@@H]4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O
- Cas Id
- 81552-37-6
- Ob Score
- 40.5300
- Mol Logp
- -3.0449
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Furosin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Furosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Furosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
furosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50377924
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50377924
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447361
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447361
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
furosin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50377924CHEMBL447361[(1S,9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
81552-37-6
Herb
HBIN026883
Npass
NPC9331
Tcmid
8029
Tcmsp
MOL005067MOL006787
Sym Map
SMIT06881
Tcm Id
22653
Pub Chem
10192169910416810
Tcmbank
TCMBANKIN041689
Etcm Ingredient
Furosin
Itcmdb Generated
ITX-INGREDIENT-9AEA523E9AC8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1
Mol Wt
650.4540000000007
Cas Id
81552-37-6
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=O)C(C5(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O
Mol Log P
-3.044899999999999
Version
v1,v2
In Ch Ikey
CXTMLIMZRPKULL-YXYYPBJFSA-N
Ob Score
40.5340.5303169540.530317
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/08030.mol2
Reference
3094
Num Hdonors
10
Drug Likeness
0.068
Num Hacceptors
19
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=O)C(C5([C@@H]4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O
Molecule Weight
650.49
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=O)C(C5(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O
Herb Alias Names
[(1S,9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate((1S,9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo(16.3.1.18,11.04,9.010,15)tricosa-4,10,12,14-tetraen-19-yl) 3,4,5-trihydroxybenzoateCHEMBL447361BDBM50377924
Molecular Weight
650.080
Molecular Weight
650.45
Molecular Formula
C27H22O19
Molecular Formula
C27H22O19
Molecular Formula
C27H22O19
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.069