IngredientID 15563

Cuneataside d

C19H28O12

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15563
Core Entity Id: 20466
Source Entity Count: 1
Preferred Name: Cuneataside d
Name En
Pubchem Id: 11539633
Smiles Canonical: [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])O[C@@]([H])(Oc3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@ ]1([H])O[H]
Molecular Formula: C19H28O12
Molecular Weight: 448.4210
Inchikey: BFAJLSKYUOPYBU-ZXYOEULESA-N
Inchi: InChI=1S/C19H28O12/c1-7-12(21)14(23)16(25)18(29-7)28-6-11-13(22)15(24)17(26)19(31-11)30-8-3-4-9(20)10(5-8)27-2/h3-5,7,11-26H,6H2,1-2H3/t7-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)O)OC)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.5687
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.2410
Polar Surface Area: 188.0000
Molecular Volume: 280.0000
Alogp: -1.0000

Names

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

Name

Cuneataside D

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cuneataside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cuneataside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cuneataside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cuneataside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cuneataside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

红藤

Role

TCM_name

Source

TCMBank

Preferred

Name

Sargentodoxa cuneata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

红藤Sargentodoxa cuneata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021916

Npass

NPC162296

Tcmid

4364

Sym Map

SMIT14823

Pub Chem

11539633

Tcmbank

TCMBANKIN040360

Etcm Ingredient

cuneataside D

Itcmdb Generated

ITX-INGREDIENT-E535ECBE1544

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C19H28O12/c1-7-12(21)14(23)16(25)18(29-7)28-6-11-13(22)15(24)17(26)19(31-11)30-8-3-4-9(20)10(5-8)27-2/h3-5,7,11-26H,6H2,1-2H3/t7-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1

Mol Wt

448.4210000000002

Smiles

[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])O[C@@]([H])(Oc3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@ ]1([H])O[H]

37 Flag

C Count

Mol Log P

-2.568699999999998

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BFAJLSKYUOPYBU-ZXYOEULESA-N

Suppress

Tcm Name

红藤

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/cuneataside D.mol2

Reference

5337

Num Hdonors

Tcm Name En

Sargentodoxa cuneata

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.241

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)O)OC)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C=C3)O)OC)O)O)O)O)O)O

Molecular Weight

448.160

Molecular Volume

280

Molecular Weight

448

Molecule Formula

C19H28O12

Molecular Formula

C19H28O12

Molecular Formula

C19H28O12

Molecular Formula

C19H28O12

Num Rotatable Bonds

Molecular Polar Surface Area

188

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.241