IngredientID 30013

Pinnatifinoside b

C23H20O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30013
Core Entity Id: 36544
Source Entity Count: 1
Preferred Name: Pinnatifinoside b
Name En
Pubchem Id: 636920
Smiles Canonical: CC(=O)OCC1C(C(C2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O
Molecular Formula: C23H20O10
Molecular Weight: 456.4030
Inchikey: JPQIZNMBTLLOPM-SQMBMXPBSA-N
Inchi: InChI=1S/C23H20O10/c1-10(24)30-9-18-20(28)22(29)23(33-18)8-13-17(32-23)7-15(27)19-14(26)6-16(31-21(13)19)11-2-4-12(25)5-3-11/h2-7,18,20,22,25,27-29H,8-9H2,1H3/t18-,20-,22+,23+/m1/s1
Isomeric Smiles: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.1861
Num H Donors: 4
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.4220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pinnatifinoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pinnatifinoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pinnatifinoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

pinnatifinoside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro(9H-furo(2,3-h)chromene-8,5'-oxolane)-2'-yl)methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

((2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro(furan-2,8'-furo(2,3-h)chromen)-5-yl)methyl rel-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

366472-75-5

Role

alias

Source

HERB_v2

Preferred

Name

366472-75-5

Role

alias

Source

itcmdb_public

Preferred

Name

[(2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro[furan-2,8'-furo[2,3-h]chromen]-5-yl]methyl rel-acetate

Role

alias

Source

HERB_v2

Preferred

Name

spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one, 5-[(acetyloxy)methyl]-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-

Role

alias

Source

HERB_v2

Preferred

Name

spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one, 5-[(acetyloxy)methyl]-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Pinnatifinoside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pinnatifinoside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

pinnatifinoside c

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

((2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro(9H-furo(2,3-h)chromene-8,5'-oxolane)-2'-yl)methyl acetate((2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro(furan-2,8'-furo(2,3-h)chromen)-5-yl)methyl rel-acetate366472-75-5[(2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate[(2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro[furan-2,8'-furo[2,3-h]chromen]-5-yl]methyl rel-acetatespiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one, 5-[(acetyloxy)methyl]-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-Pinnatifinoside C

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039982HBIN039983

Npass

NPC154975NPC223182

Tcmid

1738117382

Pub Chem

636920102019714

Tcmbank

TCMBANKIN041786TCMBANKIN048399

Etcm Ingredient

Pinnatifinoside BPinnatifinoside C

Itcmdb Generated

ITX-INGREDIENT-37B9E8981027ITX-INGREDIENT-79E4FEA85727

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H20O10/c1-10(24)30-9-18-20(28)22(29)23(33-18)8-13-17(32-23)7-15(27)19-14(26)6-16(31-21(13)19)11-2-4-12(25)5-3-11/h2-7,18,20,22,25,27-29H,8-9H2,1H3/t18-,20-,22+,23+/m1/s1

Mol Wt

456.4030000000001

Smiles

CC(=O)OCC1C(C(C2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O

Mol Log P

1.1861

In Ch Ikey

JPQIZNMBTLLOPM-SQMBMXPBSA-N

Mol2 Path

/TCM_database/2007_3d_all/17395.mol2

Reference

5170

Num Hdonors

Drug Likeness

0.422

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O

Canonical Smiles

CC(=O)OCC1C(C(C2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O

Herb Alias Names

[(2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-2'-yl]methyl acetate[(2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro[furan-2,8'-furo[2,3-h]chromen]-5-yl]methyl rel-acetatespiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one, 5-[(acetyloxy)methyl]-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-((2'R,3'S,4'S,8R)-3',4',5-trihydroxy-2-(4-hydroxyphenyl)-4-oxospiro(9H-furo(2,3-h)chromene-8,5'-oxolane)-2'-yl)methyl acetate((2R,3S,4S,5R)-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-4'-oxo-4,5-dihydro-3H,4'H,9'H-spiro(furan-2,8'-furo(2,3-h)chromen)-5-yl)methyl rel-acetatespiro(furan-2(3H),8'(9'H)-(4H)furo(2,3-h)(1)benzopyran)-4'-one, 5-((acetyloxy)methyl)-4,5-dihydro-3,4,5'-trihydroxy-2'-(4-hydroxyphenyl)-, (2R,3S,4S,5R)-366472-75-5

Molecular Weight

456.110

Molecular Weight

456.4 g/mol

Molecular Formula

C23H20O10

Molecular Formula

C23H20O10

Molecular Formula

C23H20O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.013

Quantitative Estimate Of Drug Likeness（Qed）

0.422