IngredientID 9247

A6+

C34H46O18

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9247
Core Entity Id: 13446
Source Entity Count: 1
Preferred Name: A6+
Name En
Pubchem Id: 154827928
Smiles Canonical: c1(OC([H])([H])[H])c([H])c([C@]2([H])[C@]([H])(C([H])([H])O[C@@]3([H])c4c([H])c(OC([H])([H])[H])c(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c(OC([H])([H])[H ])c4[H])[C@@]3([H])C([H])([H])O2)c([H])c(OC([H])([H])[H])c1O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H]
Molecular Formula: C34H46O18
Molecular Weight: 742.7240
Inchikey: FFDULTAFAQRACT-DIZLPUNXSA-N
Inchi: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34-/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC
Cas Id
Ob Score: 7.4726
Mol Logp: -1.8464
Num H Donors: 8
Num H Acceptors: 18
Num Rotatable Bonds: 12
Drug Likeness: 0.1190
Polar Surface Area: 254.0000
Molecular Volume: 467.0000
Alogp: -2.0000

Names

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

Name

A6+

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

A6#

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

A6#

Role

preferred

Source

TCMBank

Preferred

Yes

Name

A6+

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

A6+

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

A6+

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

黄柏

Role

TCM_name

Source

TCMBank

Preferred

Name

Phellodendron chinense

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

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

A6#黄柏Phellodendron chinense2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014208

Tcmsp

MOL006383

Sym Map

SMIT08018

Pub Chem

154827928

Tcmbank

TCMBANKIN000334TCMBANKIN030688

Etcm Ingredient

A6#

Itcmdb Generated

ITX-INGREDIENT-05300D41DD65ITX-INGREDIENT-0A26BB10A610

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34-/m1/s1

Mol Wt

742.7240000000005

Smiles

c1(OC([H])([H])[H])c([H])c([C@]2([H])[C@]([H])(C([H])([H])O[C@@]3([H])c4c([H])c(OC([H])([H])[H])c(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c(OC([H])([H])[H ])c4[H])[C@@]3([H])C([H])([H])O2)c([H])c(OC([H])([H])[H])c1O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H]

37 Flag

C Count

Mol Log P

-1.846399999999994

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FFDULTAFAQRACT-DIZLPUNXSA-N

Ob Score

7.4726389627.4726397.473

Suppress

Tcm Name

黄柏

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/A6#.mol2

Num Hdonors

Tcm Name En

Phellodendron chinense

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Num H Donors

Drug Likeness

0.119

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Isomeric Smiles

COC1=CC(=CC(=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC

Molecule Weight

742.8

Num H Acceptors

Canonical Smiles

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

Molecular Weight

742.270

Molecular Volume

467

Molecular Weight

742.8743

Molecular Formula

C34H46O18

Molecular Formula

C34H46O18

Molecular Formula

C34H46O18

Num Rotatable Bonds

Molecular Polar Surface Area

254

Fda Maximum Daily Dose (Fdamdd)

0.024

Quantitative Estimate Of Drug Likeness（Qed）

0.119