Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9719
- Core Entity Id
- 13971
- Source Entity Count
- 1
- Preferred Name
- Aescuflavoside
- Name En
- Pubchem Id
- 11400338
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O
- Molecular Formula
- C38H48O25
- Molecular Weight
- 904.7770
- Inchikey
- PSMWEUGAGOGDBM-GARDDLFLSA-N
- Inchi
- InChI=1S/C38H48O25/c1-10-21(44)26(49)30(53)35(57-10)56-9-19-24(47)28(51)34(63-36-29(52)22(45)15(43)8-55-36)38(61-19)62-33-25(48)20-14(42)5-12(40)6-17(20)58-32(33)11-2-3-13(41)16(4-11)59-37-31(54)27(50)23(46)18(7-39)60-37/h2-6,10,15,18-19,21-24,26-31,34-47,49-54H,7-9H2,1H3/t10-,15+,18+,19+,21-,22-,23+,24+,26+,27-,28-,29+,30+,31+,34+,35+,36-,37+,38-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.7507
- Num H Donors
- 15
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aescuflavoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aescuflavoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aescuflavoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aescuflavoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
461432-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
461432-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL474659
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL474659
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one461432-92-8CHEMBL474659
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014756
Npass
NPC192539
Tcmid
661
Pub Chem
11400338
Tcmbank
TCMBANKIN048837
Etcm Ingredient
Aescuflavoside
Itcmdb Generated
ITX-INGREDIENT-2BEFE8BE63AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H48O25/c1-10-21(44)26(49)30(53)35(57-10)56-9-19-24(47)28(51)34(63-36-29(52)22(45)15(43)8-55-36)38(61-19)62-33-25(48)20-14(42)5-12(40)6-17(20)58-32(33)11-2-3-13(41)16(4-11)59-37-31(54)27(50)23(46)18(7-39)60-37/h2-6,10,15,18-19,21-24,26-31,34-47,49-54H,7-9H2,1H3/t10-,15+,18+,19+,21-,22-,23+,24+,26+,27-,28-,29+,30+,31+,34+,35+,36-,37+,38-/m0/s1
Mol Wt
904.7770000000011
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O
Mol Log P
-5.750699999999989
In Ch Ikey
PSMWEUGAGOGDBM-GARDDLFLSA-N
Mol2 Path
/TCM_database/2007_3d_all/00661.mol2
Reference
4740
Num Hdonors
15
Drug Likeness
0.085
Num Hacceptors
25
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O
Herb Alias Names
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-oneCHEMBL474659461432-92-8
Molecular Weight
904.250
Molecular Weight
904.8 g/mol
Molecular Formula
C38H48O25
Molecular Formula
C38H48O25
Molecular Formula
C38H48O25
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.085