ITCMDBv1
IngredientID 11792

Atractyloside a

C21H36O10

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Ingredient: 1Target: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11792
Core Entity Id
16277
Source Entity Count
1
Preferred Name
Atractyloside a
Name En
Pubchem Id
71307451
Smiles Canonical
CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula
C21H36O10
Molecular Weight
448.5090
Inchikey
QNBLVYVBWDIWDM-BSLJOXIBSA-N
Inchi
InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1
Isomeric Smiles
C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.9388
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.2500
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Atractyloside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atractyloside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractyloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractyloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atractyloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
atractyloside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3AS,4R,7R,8AR)-1,4-DIHYDROXY-4-(HYDROXYMETHYL)-1-METHYL-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPAN-2-YL)-HEXAHYDRO-3H-AZULEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3AS,4R,7R,8AR)-1,4-DIHYDROXY-4-(HYDROXYMETHYL)-1-METHYL-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPAN-2-YL)-HEXAHYDRO-3H-AZULEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
126054-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
126054-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AtractylosideA
Role
alias
Source
HERB_v2
Preferred
No
Name
AtractylosideA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:138832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:138832
Role
alias
Source
HERB_v2
Preferred
No
Name
[1S-(1a,3ass,4a,7ss,8aa)]-7-[1-(ss-D-Glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-2(1H)-azulenone
Role
alias
Source
HERB_v2
Preferred
No
Name
[1S-(1a,3ass,4a,7ss,8aa)]-7-[1-(ss-D-Glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-2(1H)-azulenone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3AS,4R,7R,8AR)-1,4-DIHYDROXY-4-(HYDROXYMETHYL)-1-METHYL-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPAN-2-YL)-HEXAHYDRO-3H-AZULEN-2-ONE(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-one(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one126054-77-12(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-AtractylosideACHEBI:138832[1S-(1a,3ass,4a,7ss,8aa)]-7-[1-(ss-D-Glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-2(1H)-azulenone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017300
Tcmid
1973
Sym Map
SMIT14417
Tcm Id
6493
Pub Chem
71307451
Tcmbank
TCMBANKIN021933
Etcm Ingredient
atractyloside A
Itcmdb Generated
ITX-INGREDIENT-BD2C85A6460B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1
Mol Wt
448.5090000000001
Smiles
CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-1.938799999999997
Version
v1,v2
In Ch Ikey
QNBLVYVBWDIWDM-BSLJOXIBSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.25
Num Hacceptors
10
Isomeric Smiles
C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
126054-77-1(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-oneAtractylosideA(1S,3AS,4R,7R,8AR)-1,4-DIHYDROXY-4-(HYDROXYMETHYL)-1-METHYL-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPAN-2-YL)-HEXAHYDRO-3H-AZULEN-2-ONE(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one[1S-(1a,3ass,4a,7ss,8aa)]-7-[1-(ss-D-Glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-2(1H)-azulenone2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-CHEBI:138832
Molecular Weight
448.230
Molecular Weight
448.5 g/mol
Molecule Formula
C21H36O10
Molecular Formula
C21H36O10
Molecular Formula
C21H36O10
Molecular Formula
C21H36O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.250