Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11801
- Core Entity Id
- 16286
- Source Entity Count
- 1
- Preferred Name
- Atractyloside i
- Name En
- Pubchem Id
- 101831407
- Smiles Canonical
- CC1=C(C(=O)CC2(C1CC(CC2)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C27H44O13
- Molecular Weight
- 576.6360
- Inchikey
- XMFJYFXSIKDRHJ-OJGKPVIHSA-N
- Inchi
- InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)C[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9326
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atractyloside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractyloside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractyloside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractyloside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atractyloside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aR,6R,8aS)-4,8a-dimethyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,6R,8aS)-4,8a-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C17866
Role
alias
Source
HERB_v2
Preferred
No
Name
C17866
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190270
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190270
Role
alias
Source
HERB_v2
Preferred
No
Name
Cis-Atractyloside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-atractyloside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-Atractyloside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苍术(茅苍术)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,6R,8aS)-4,8a-dimethyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one(4aR,6R,8aS)-4,8a-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-oneC17866CHEBI:190270Cis-Atractyloside I苍术(茅苍术)CANG ZHUSwordlike Atractylodes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017309HBIN020818
Npass
NPC146957
Tcmid
19811982
Sym Map
SMIT14425SMIT14426
Tcm Id
6485
Pub Chem
10183140710929902101243302
Tcmbank
TCMBANKIN039021TCMBANKIN035928TCMBANKIN059693
Etcm Ingredient
Atractyloside I
Itcmdb Generated
ITX-INGREDIENT-1DBB8A072CBAITX-INGREDIENT-68DD36BF2E3DITX-INGREDIENT-88E974FA5B9F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1
Mol Wt
576.6360000000004
Smiles
CC1=C(C(=O)CC2(C1CC(CC2)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-1.932599999999996
Version
v1,v2
In Ch Ikey
XMFJYFXSIKDRHJ-OJGKPVIHSA-N
Suppress
0
Tcm Name
苍术(茅苍术)
Tcm Name2
CANG ZHU
Mol2 Path
/TCM_database/2007_3d_all/01981.mol2
Reference
4348
Num Hdonors
8
Tcm Name En
Swordlike Atractylodes
Drug Likeness
0.166
Num Hacceptors
13
Isomeric Smiles
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC1=C(C(=O)CC2(C1CC(CC2)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
(4aR,6R,8aS)-4,8a-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one(4aR,6R,8aS)-4,8a-dimethyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-oneCHEBI:190270C17866
Molecular Weight
576.280
Molecular Weight
576.6 g/mol
Molecule Formula
C27H44O13
Molecular Formula
C27H44O13
Molecular Formula
C27H44O13
Molecular Formula
C27H44O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.166