Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11810
- Core Entity Id
- 16296
- Source Entity Count
- 1
- Preferred Name
- Atratoside,a
- Name En
- Pubchem Id
- 101244249
- Smiles Canonical
- CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
- Molecular Formula
- C42H64O13
- Molecular Weight
- 776.9610
- Inchikey
- WYLTZJOLSYIXGZ-AYGBJJGKSA-N
- Inchi
- InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22-,23-,24+,26?,28?,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,41?,42?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CCC6C(C5(C[C@H]4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
- Cas Id
- Ob Score
- 51.9589
- Mol Logp
- 4.8983
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3100
- Polar Surface Area
- 154.0000
- Molecular Volume
- 545.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atratoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atratoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atratoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atratoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atratoside,A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
atratoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Atratoside A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017323HBIN017324
Tcmid
1993
Tcmsp
MOL006878
Sym Map
SMIT01282SMIT08418
Tcm Id
6483
Pub Chem
101244249
Tcmbank
TCMBANKIN035282TCMBANKIN039006
Etcm Ingredient
Atratoside Aatratoside,a
Itcmdb Generated
ITX-INGREDIENT-30F53E05F841ITX-INGREDIENT-7A4B499FEC9C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22-,23-,24+,26?,28?,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,41?,42?/m1/s1
Mol Wt
776.961
Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
37 Flag
37
C Count
42
Mol Log P
4.898320000000006
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WYLTZJOLSYIXGZ-AYGBJJGKSA-N
Ob Score
51.95890651.9589061951.959
Suppress
0
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/白薇/Cynanchum atratum/structure/atratoside A.mol2
Reference
660, 5501
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.31
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CCC6C(C5(C[C@H]4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
Molecule Weight
777.06
Num H Acceptors
12
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
Molecular Weight
776.430
Molecular Volume
545
Molecular Weight
776.9 g/mol777.06
Molecule Formula
C42H64O13
Molecular Formula
C42H64O13
Molecular Formula
C42H64O13
Molecular Formula
C42H64O13
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
154
Fda Maximum Daily Dose (Fdamdd)
0.7150.947
Quantitative Estimate Of Drug Likeness（Qed）
0.310