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
- 9720
- Core Entity Id
- 13972
- Source Entity Count
- 1
- Preferred Name
- Aescuflavoside a
- Name En
- Pubchem Id
- 21578027
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C33H40O21
- Molecular Weight
- 772.6620
- Inchikey
- LXYLKQLCIVSEGM-JJYGYPTRSA-N
- Inchi
- InChI=1S/C33H40O21/c1-47-14-3-2-10(4-15(14)50-32-27(46)24(43)21(40)17(7-34)51-32)28-29(23(42)19-12(37)5-11(36)6-16(19)49-28)53-33-30(25(44)22(41)18(8-35)52-33)54-31-26(45)20(39)13(38)9-48-31/h2-6,13,17-18,20-22,24-27,30-41,43-46H,7-9H2,1H3/t13-,17-,18-,20+,21-,22-,24+,25+,26-,27-,30-,31+,32-,33+/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.2995
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aescuflavoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aescuflavoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aescuflavoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aescuflavoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Buckeye
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-methoxy-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-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-methoxy-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
694489-77-5
Role
alias
Source
HERB_v2
Preferred
No
Name
694489-77-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508039
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508039
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
七叶树QI YE SHUChinese Buckeye3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one694489-77-5CHEMBL508039
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014757
Npass
NPC48984
Tcmid
662
Pub Chem
21578027
Tcmbank
TCMBANKIN046890
Etcm Ingredient
Aescuflavoside A
Itcmdb Generated
ITX-INGREDIENT-0AB4F7F89F39
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O21/c1-47-14-3-2-10(4-15(14)50-32-27(46)24(43)21(40)17(7-34)51-32)28-29(23(42)19-12(37)5-11(36)6-16(19)49-28)53-33-30(25(44)22(41)18(8-35)52-33)54-31-26(45)20(39)13(38)9-48-31/h2-6,13,17-18,20-22,24-27,30-41,43-46H,7-9H2,1H3/t13-,17-,18-,20+,21-,22-,24+,25+,26-,27-,30-,31+,32-,33+/m1/s1
Mol Wt
772.6620000000005
Mol Log P
-4.299499999999992
In Ch Ikey
LXYLKQLCIVSEGM-JJYGYPTRSA-N
Tcm Name
七叶树
Tcm Name2
QI YE SHU
Mol2 Path
/TCM_database/2007_3d_all/00662.mol2
Reference
4740
Num Hdonors
12
Tcm Name En
Chinese Buckeye
Drug Likeness
0.093
Num Hacceptors
21
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-methoxy-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-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-oneCHEMBL508039694489-77-5
Molecular Weight
772.210
Molecular Weight
772.7 g/mol
Molecular Formula
C33H40O21
Molecular Formula
C33H40O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.093