IngredientID 2715

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

C15H24O9

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Herb: 2Ingredient: 1Target: 4Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2715
Core Entity Id: 6206
Source Entity Count: 1
Preferred Name: (2s,3r,3as,4r,4's,5'r,6s,7ar)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid
Name En
Pubchem Id: 11057167
Smiles Canonical: C1C(CC2C(C1O)C(C3(O2)CC(C(CO3)CO)O)(CO)O)C(=O)O
Molecular Formula: C15H24O9
Molecular Weight: 348.3480
Inchikey: YCATYHRROQAZDN-SFLVWTQSSA-N
Inchi: InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)/t7-,8+,9+,10-,11+,12-,14-,15-/m0/s1
Isomeric Smiles: C1[C@@H](C[C@@H]2[C@H]([C@@H]1O)[C@]([C@@]3(O2)C[C@@H]([C@@H](CO3)CO)O)(CO)O)C(=O)O
Cas Id
Ob Score: 48.4560
Mol Logp: -2.3337
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.3290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2S,3R,3As,4R,4'S,5'R,6S,7Ar)-3,4,4'-Trihydroxy-3,5'-Bis(Hydroxymethyl)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,4R,4'S,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

Phyllaemblic acid B

Role

alias

Source

HERB_v2

Preferred

Name

Phyllaemblic acid B

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,3aS,4R,4'S,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)-6-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]carboxylic acid(2S,3R,3aS,4R,4'S,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid(2S,3R,3aS,4R,4'S,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-dimethylol-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acidPhyllaemblic acid B

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006627HBIN039710

Npass

NPC206752

Tcmid

17191

Tcmsp

MOL006799

Sym Map

SMIT08361

Pub Chem

11057167

Tcmbank

TCMBANKIN004112TCMBANKIN004275

Etcm Ingredient

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

Itcmdb Generated

ITX-INGREDIENT-57E358E77A88

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)/t7-,8+,9+,10-,11+,12-,14-,15-/m0/s1

Mol Wt

348.348

Smiles

C1C(CC2C(C1O)C(C3(O2)CC(C(CO3)CO)O)(CO)O)C(=O)O

Mol Log P

-2.333699999999998

Version

v1,v2

In Ch Ikey

YCATYHRROQAZDN-SFLVWTQSSA-N

Ob Score

48.45648.45627248.45627217

Suppress

Num Hdonors

Drug Likeness

0.329

Num Hacceptors

Isomeric Smiles

C1[C@@H](C[C@@H]2[C@H]([C@@H]1O)[C@]([C@@]3(O2)C[C@@H]([C@@H](CO3)CO)O)(CO)O)C(=O)O

Molecule Weight

348.39

Canonical Smiles

C1C(CC2C(C1O)C(C3(O2)CC(C(CO3)CO)O)(CO)O)C(=O)O

Herb Alias Names

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

Molecular Weight

348.140

Molecular Weight

348.39

Molecular Formula

C15H24O9

Molecular Formula

C15H24O9

Molecular Formula

C15H24O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.016

Quantitative Estimate Of Drug Likeness（Qed）

0.329