IngredientID 2716

(2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3,5'-dimethylol-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid

C15H24O8

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Herb: 2Ingredient: 1Target: 5Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2716
Core Entity Id: 6207
Source Entity Count: 1
Preferred Name: (2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3,5'-dimethylol-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Name En
Pubchem Id: 10914547
Smiles Canonical: C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)CO)O
Molecular Formula: C15H24O8
Molecular Weight: 332.3490
Inchikey: VUTLIYHSSWEGDL-KBIHYEQISA-N
Inchi: InChI=1S/C15H24O8/c16-5-9-6-22-15(4-11(9)18)14(21,7-17)10-2-1-8(13(19)20)3-12(10)23-15/h8-12,16-18,21H,1-7H2,(H,19,20)/t8-,9+,10-,11-,12+,14-,15-/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)O
Cas Id
Ob Score: 9.2968
Mol Logp: -1.3045
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.4300
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-3,5'-Dimethylol-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-3,5'-dimethylol-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-3,5'-dimethylol-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-3,5'-dimethylol-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-3,5'-dimethylol-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-3,5'-bis(hydroxymethyl)-6-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro(3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane)-6-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

354994-29-9

Role

alias

Source

HERB_v2

Preferred

Name

354994-29-9

Role

alias

Source

itcmdb_public

Preferred

Name

Phyllaemblic acid C

Role

alias

Source

HERB_v2

Preferred

Name

Phyllaemblic acid C

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)-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-3,5'-bis(hydroxymethyl)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-3,5'-bis(hydroxymethyl)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-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid354994-29-9Phyllaemblic acid C

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006628HBIN039711

Tcmid

17192

Tcmsp

MOL006800

Sym Map

SMIT08362

Pub Chem

10914547

Tcmbank

TCMBANKIN030701TCMBANKIN019504

Etcm Ingredient

(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-dimethylol-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid

Itcmdb Generated

ITX-INGREDIENT-1C8FEA908E64

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H24O8/c16-5-9-6-22-15(4-11(9)18)14(21,7-17)10-2-1-8(13(19)20)3-12(10)23-15/h8-12,16-18,21H,1-7H2,(H,19,20)/t8-,9+,10-,11-,12+,14-,15-/m0/s1

Mol Wt

332.3490000000001

Smiles

C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)CO)O

Mol Log P

-1.304499999999998

Version

v1,v2

In Ch Ikey

VUTLIYHSSWEGDL-KBIHYEQISA-N

Ob Score

9.2967689.2967681439.297

Suppress

Num Hdonors

Drug Likeness

0.43

Num Hacceptors

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)O

Molecule Weight

332.39

Canonical Smiles

C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)CO)O

Herb Alias Names

Phyllaemblic acid C(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)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-3,5'-bis(hydroxymethyl)spiro(3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane)-6-carboxylic acid354994-29-9

Molecular Weight

332.150

Molecular Weight

332.39

Molecular Formula

C15H24O8

Molecular Formula

C15H24O8

Molecular Formula

C15H24O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.025

Quantitative Estimate Of Drug Likeness（Qed）

0.430