IngredientID 37666

11alpha-methoxysaikosaponin f

C49H82O18

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37666
Core Entity Id: 57635
Source Entity Count: 1
Preferred Name: 11alpha-methoxysaikosaponin f
Name En
Pubchem Id: 21637637
Smiles Canonical: C1([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C( C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]6([H])C([H])([ H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)O6)C([H])([H])C8([H])[H])[C@@]48C([H])([H])[H])(C([H])([H])O[H])[C@@]13[H]
Molecular Formula: C49H82O18
Molecular Weight: 959.1770
Inchikey: QUBQEHLOFWDOPC-OZRHACRWSA-N
Inchi: InChI=1S/C49H82O18/c1-22-31(53)33(55)37(59)42(63-22)67-39-27(20-62-41-36(58)34(56)32(54)26(19-50)64-41)65-43(38(60)35(39)57)66-30-11-12-46(6)28(45(30,4)5)10-13-47(7)40(46)25(61-9)16-23-24-17-44(2,3)14-15-49(24,21-51)29(52)18-48(23,47)8/h16,22,24-43,50-60H,10-15,17-21H2,1-9H3/t22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,46-,47+,48+,49+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Cas Id
Ob Score: 1.6439
Mol Logp: 0.2372
Num H Donors: 11
Num H Acceptors: 18
Num Rotatable Bonds: 10
Drug Likeness: 0.1030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

11Alpha-Methoxysaikosaponin F

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

11alpha-Methoxysaikosaponin f

Role

preferred

Source

TCMBank

Preferred

Yes

Name

11alpha-Methoxysaikosaponin f

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

11alpha-methoxysaikosaponin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

11alpha-methoxysaikosaponin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

窄竹叶柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHAI ZHU YE CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Narrowbambooleaf Thorowax

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

104109-37-7

Role

alias

Source

HERB_v2

Preferred

Name

104109-37-7

Role

alias

Source

itcmdb_public

Preferred

Name

11(

Role

alias

Source

HERB_v2

Preferred

Name

11(|A)-methoxysaikosaponin F

Role

alias

Source

itcmdb_public

Preferred

Name

11alpha-methoxysaikosaponin f

Role

alias

Source

TCMBank

Preferred

Name

11α-methoxysaikosaponin f

Role

alias

Source

TCMBank

Preferred

Name

A)-methoxysaikosaponin F

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037515308

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037515308

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4062365

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4062365

Role

alias

Source

HERB_v2

Preferred

Name

CS-0032451

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0032451

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4215

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N4215

Role

alias

Source

HERB_v2

Preferred

Name

PD125312

Role

alias

Source

HERB_v2

Preferred

Name

PD125312

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

窄竹叶柴胡ZHAI ZHU YE CHAI HUNarrowbambooleaf Thorowax(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol104109-37-711(11(|A)-methoxysaikosaponin F11α-methoxysaikosaponin fA)-methoxysaikosaponin FAKOS037515308CHEMBL4062365CS-0032451HY-N4215PD125312

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000352

Tcmid

1408025535

Tcmsp

MOL004583MOL011695

Sym Map

SMIT01053SMIT06473

Pub Chem

2163763773818265

Tcmbank

TCMBANKIN041608

Etcm Ingredient

11alpha-Methoxysaikosaponin f

Itcmdb Generated

ITX-INGREDIENT-0AF7367D0560

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C49H82O18/c1-22-31(53)33(55)37(59)42(63-22)67-39-27(20-62-41-36(58)34(56)32(54)26(19-50)64-41)65-43(38(60)35(39)57)66-30-11-12-46(6)28(45(30,4)5)10-13-47(7)40(46)25(61-9)16-23-24-17-44(2,3)14-15-49(24,21-51)29(52)18-48(23,47)8/h16,22,24-43,50-60H,10-15,17-21H2,1-9H3/t22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,46-,47+,48+,49+/m0/s1

Mol Wt

959.1770000000005

Smiles

C1([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C( C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]6([H])C([H])([ H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)O6)C([H])([H])C8([H])[H])[C@@]48C([H])([H])[H])(C([H])([H])O[H])[C@@]13[H]

Mol Log P

0.2372000000000081

Version

v1,v2

In Ch Ikey

QUBQEHLOFWDOPC-OZRHACRWSA-N

Ob Score

1.643941.6439401411.644

Suppress

Tcm Name

窄竹叶柴胡

Tcm Name2

ZHAI ZHU YE CHAI HU

Mol2 Path

/TCM_database/2003_3d_all/5459.mol2

Reference

13481349

Num Hdonors

Tcm Name En

Narrowbambooleaf Thorowax

Drug Likeness

0.103

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O

Molecule Weight

931.25

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O

Herb Alias Names

11(|A)-methoxysaikosaponin F104109-37-7CHEMBL4062365HY-N4215AKOS037515308PD125312CS-0032451(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Molecular Weight

930.520

Molecular Weight

959.2 g/mol

Molecule Formula

C47H78O18

Molecular Formula

C47H78O18

Molecular Formula

C47H78O18

Molecular Formula

C49H82O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.632

Quantitative Estimate Of Drug Likeness（Qed）

0.098