IngredientID 8005

(6s,9r)-vomifoliol-9-o-beta-xylopyranosyl-(1''→6')-o-beta-glucopyranoside

C24H38O12

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8005
Core Entity Id: 12071
Source Entity Count: 1
Preferred Name: (6s,9r)-vomifoliol-9-o-beta-xylopyranosyl-(1''→6')-o-beta-glucopyranoside
Name En
Pubchem Id: 21592448
Smiles Canonical: CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C
Molecular Formula: C24H38O12
Molecular Weight: 518.5560
Inchikey: ZHAMWJWQXSZIAQ-ZEXCXVRASA-N
Inchi: InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+/t12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1
Isomeric Smiles: CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O)(C)C
Cas Id
Ob Score
Mol Logp: -2.1127
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.1810
Polar Surface Area: 196.0000
Molecular Volume: 340.0000
Alogp: -2.0000

Names

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

Name

(6s,9r)-vomifoliol-9-o-beta-xylopyranosyl-(1''→6')-o-beta-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(6s,9r)-vomifoliol-9-o-beta-xylopyranosyl-(1''→6')-o-beta-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(6S,7E,9R)-6,9-Dihydroxy-4,7-megastigmadien-3-one 9-O-[I(2)-D-xylopyranosyl-(1a6)-glucopyranoside]

Role

alias

Source

HERB_v2

Preferred

Name

(6S,7E,9R)-6,9-Dihydroxy-4,7-megastigmadien-3-one 9-O-[I(2)-D-xylopyranosyl-(1a6)-glucopyranoside]

Role

alias

Source

itcmdb_public

Preferred

Name

126221-59-8

Role

alias

Source

HERB_v2

Preferred

Name

126221-59-8

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101117370

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101117370

Role

alias

Source

itcmdb_public

Preferred

Name

(6S,9R)-vomifoliol-9-O-xyl (1''-6') glc

Role

preferred

Source

TCMBank

Preferred

Yes

Name

枇杷叶

Role

TCM_name

Source

TCMBank

Preferred

Name

PI PA YE

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(6S,7E,9R)-6,9-Dihydroxy-4,7-megastigmadien-3-one 9-O-[I(2)-D-xylopyranosyl-(1a6)-glucopyranoside]126221-59-8DTXSID101117370(6S,9R)-vomifoliol-9-O-xyl (1''-6') glc枇杷叶PI PA YE

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012816

Tcmid

22601

Sym Map

SMIT18202

Pub Chem

21592448

Tcmbank

TCMBANKIN000654

Etcm Ingredient

(6S,9R)-vomifoliol-9-O-xyl (1''-6') glc

Itcmdb Generated

ITX-INGREDIENT-9B8A961E28CEITX-INGREDIENT-C1BA7DD3FB86

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+/t12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1

Mol Wt

518.5560000000003

Smiles

C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])(\C([H])=C([H])\[C@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]2([H])O[H])(C([H])([H])[H])[H])C(C([H])([H])[H])=C([H])C1=O

37 Flag

C Count

Mol Log P

-2.112699999999996

N Count

O Count

P Count

S Count

In Ch Ikey

ZHAMWJWQXSZIAQ-ZEXCXVRASA-N

Tcm Name

枇杷叶

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/枇杷叶/structure/(6S,9R)-vomifoliol-9-O-xyl (1''-6') glc.mol2

Num Hdonors

Tcm Name En

PI PA YE

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Num H Donors

Drug Likeness

0.181

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Isomeric Smiles

CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O)(C)C

Num H Acceptors

Canonical Smiles

CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C

Herb Alias Names

DTXSID101117370(6S,7E,9R)-6,9-Dihydroxy-4,7-megastigmadien-3-one 9-O-[I(2)-D-xylopyranosyl-(1a6)-glucopyranoside]126221-59-8

Molecular Weight

518.240

Molecular Volume

340

Molecular Weight

519

Molecular Formula

C24H38O12

Molecular Formula

C24H38O12

Molecular Formula

C24H38O12

Num Rotatable Bonds

Molecular Polar Surface Area

196

Fda Maximum Daily Dose (Fdamdd)

0.909

Quantitative Estimate Of Drug Likeness（Qed）

0.181