IngredientID 2717
(2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3-methylol-5'-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
C21H34O13
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2717
- Core Entity Id
- 6208
- Source Entity Count
- 1
- Preferred Name
- (2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3-methylol-5'-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
- Name En
- Pubchem Id
- 11049298
- Smiles Canonical
- C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)COC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C21H34O13
- Molecular Weight
- 494.4900
- Inchikey
- MKVQPLIMYJILBG-NBSHRHPWSA-N
- Inchi
- InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19+,20-,21-/m0/s1
- Isomeric Smiles
- C1C[C@H]2[C@@H](C[C@H]1C(=O)O)O[C@]3([C@@]2(CO)O)C[C@@H]([C@@H](CO3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- 2.1110
- Mol Logp
- -3.4803
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,3As,4'S,5'R,6S,7Ar)-3,4'-Dihydroxy-3-Methylol-5'-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxymethyl]Spiro[3A,4,5,6,7,7A-Hexahydrobenzofuran-2,2'-Tetrahydropyran]-6-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-methylol-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-methylol-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3-methylol-5'-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3-methylol-5'-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-6-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
354994-30-2
Role
alias
Source
HERB_v2
Preferred
No
Name
354994-30-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phyllaemblicin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Phyllaemblicin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
phyllaemblicin d
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-6-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]carboxylic acid(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid354994-30-2Phyllaemblicin D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006629HBIN039716
Npass
NPC105334
Tcmid
17193
Tcmsp
MOL006805
Sym Map
SMIT08367
Pub Chem
11049298
Tcmbank
TCMBANKIN031703TCMBANKIN050048
Etcm Ingredient
(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-methylol-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acidPhyllaemblicin D
Itcmdb Generated
ITX-INGREDIENT-B336FA516E82ITX-INGREDIENT-CE83565DF48E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19+,20-,21-/m0/s1
Mol Wt
494.4900000000002
Smiles
C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)COC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-3.480299999999993
Version
v1,v2
In Ch Ikey
MKVQPLIMYJILBG-NBSHRHPWSA-N
Ob Score
2.1112.1114362.111436379
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/17207.mol2
Reference
3065
Num Hdonors
8
Drug Likeness
0.18
Num Hacceptors
12
Isomeric Smiles
C1C[C@H]2[C@@H](C[C@H]1C(=O)O)O[C@]3([C@@]2(CO)O)C[C@@H]([C@@H](CO3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
494.55
Canonical Smiles
C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)COC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
Phyllaemblicin D(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid354994-30-2
Molecular Weight
494.200
Molecular Weight
494.55
Molecular Formula
C21H34O13
Molecular Formula
C21H34O13
Molecular Formula
C21H34O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.180