IngredientID 34849

Tenuifoliose c

C58H72O33

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34849
Core Entity Id: 41922
Source Entity Count: 1
Preferred Name: Tenuifoliose c
Name En
Pubchem Id: 171714258
Smiles Canonical: CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula: C58H72O33
Molecular Weight: 1297.1810
Inchikey: FZMXRJAQLWAHRR-ZUXHAIRDSA-N
Inchi: InChI=1S/C58H72O33/c1-25(63)79-23-36-41(70)49(86-54-45(74)43(72)39(68)32(19-59)81-54)47(76)56(84-36)87-50-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)35(22-62)83-57(89-55-46(75)44(73)40(69)33(20-60)82-55)51(50)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)34(21-61)90-58)88-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-11+,17-12+/t32-,33-,34-,35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,54-,55+,56+,57-,58+/m1/s1
Isomeric Smiles: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id: 139682-03-4
Ob Score
Mol Logp: -5.5391
Num H Donors: 15
Num H Acceptors: 33
Num Rotatable Bonds: 24
Drug Likeness: 0.0230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tenuifoliose C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tenuifoliose C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tenuifoliose C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tenuifoliose C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tenuifoliose c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tenuifoliose c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

苦味远志

Role

TCM_name

Source

TCMBank

Preferred

Name

KU WEI YUAN ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bitter Milkwort*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CS-1051052

Role

alias

Source

itcmdb_public

Preferred

Name

CS-1051052

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12814

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12814

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

苦味远志KU WEI YUAN ZHIBitter Milkwort*CS-1051052HY-N12814

Cross References

Trusted external identifiers retained for this final record.

Cas

139682-03-4

Herb

HBIN045902

Npass

NPC98085

Tcmid

20926

Sym Map

SMIT27053

Tcm Id

594

Pub Chem

171714258

Tcmbank

TCMBANKIN040867

Etcm Ingredient

Tenuifoliose C

Itcmdb Generated

ITX-INGREDIENT-654D3C5011E4ITX-INGREDIENT-7825364EB3EF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C58H72O33/c1-25(63)79-23-36-41(70)49(86-54-45(74)43(72)39(68)32(19-59)81-54)47(76)56(84-36)87-50-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)35(22-62)83-57(89-55-46(75)44(73)40(69)33(20-60)82-55)51(50)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)34(21-61)90-58)88-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-11+,17-12+/t32-,33-,34-,35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,54-,55+,56+,57-,58+/m1/s1

Mol Wt

1297.181000000001

Cas Id

139682-03-4

Mol Log P

-5.539099999999975

Version

In Ch Ikey

FZMXRJAQLWAHRR-ZUXHAIRDSA-N

Suppress

Tcm Name

苦味远志

Tcm Name2

KU WEI YUAN ZHI

Mol2 Path

/TCM_database/2007_3d_all/20942.mol2

Reference

660, 2184

Num Hdonors

Tcm Name En

Bitter Milkwort*

Drug Likeness

0.023

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O

Canonical Smiles

CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)O

Herb Alias Names

HY-N12814CS-1051052

Molecular Weight

1296.400

Molecular Weight

1297.17

Molecular Formula

C58H72O33

Molecular Formula

C58H72O33

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.023