IngredientID 9956

Glycoside h1

C59H96O26

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Herb: 12Ingredient: 1Target: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9956
Core Entity Id: 14233
Source Entity Count: 1
Preferred Name: Glycoside h1
Name En
Pubchem Id: 11491905
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([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@@]([H])(C([H])([H ])O[H])O4)O3)=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]9([H])[C@]([H])(O[C@@]%10([H])[C@]([ H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O%10)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O9
Molecular Formula: C59H96O26
Molecular Weight: 1221.3910
Inchikey: RYHDIBJJJRNDSX-MCGLQMIESA-N
Inchi: InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id: 94021-48-4
Ob Score: 11.4690
Mol Logp: -2.5444
Num H Donors: 15
Num H Acceptors: 26
Num Rotatable Bonds: 13
Drug Likeness: 0.0510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Akeboside Sth

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Akeboside sth

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Akeboside sth

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Akeboside sth

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Akeboside sth

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glycoside H1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glycoside H1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Glycoside H1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glycoside H1;kalopanaxsaponin B;akebin b;akebin f;Akeboside sth;tauroside h 2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Glycoside h1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glycoside h1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

木通根;刺五加叶;木通;三叶木通;西藏铁线莲

Role

TCM_name

Source

TCMBank

Preferred

Name

香加皮

Role

TCM_name

Source

TCMBank

Preferred

Name

MU TONG GEN;CI WU JIA YE;MU TONG;SAN YE MU TONG;XI ZANG TIE XIAN LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG JIA PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Silkvine Root-bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Fiveleaf Akebia Root;Manyprickle Acanthopanax Leaf;Fiveleaf Akebia;Threeleaf Akebia;Tibet Clematis*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

14216-03-6

Role

alias

Source

itcmdb_public

Preferred

Name

14216-03-6

Role

alias

Source

HERB_v2

Preferred

Name

Akebia saponin PK

Role

alias

Source

HERB_v2

Preferred

Name

Akebia saponin PK

Role

alias

Source

itcmdb_public

Preferred

Name

Akeboside Sth

Role

alias

Source

HERB_v2

Preferred

Name

Akeboside Sth

Role

alias

Source

itcmdb_public

Preferred

Name

Glycoside L-H2

Role

alias

Source

itcmdb_public

Preferred

Name

Glycoside L-H2

Role

alias

Source

HERB_v2

Preferred

Name

Hederacoside C

Role

alias

Source

itcmdb_public

Preferred

Name

Hederacoside C

Role

alias

Source

HERB_v2

Preferred

Name

Hederoside H1

Role

alias

Source

HERB_v2

Preferred

Name

Hederoside H1

Role

alias

Source

itcmdb_public

Preferred

Name

Kalopanaxsaponin B

Role

alias

Source

itcmdb_public

Preferred

Name

Kalopanaxsaponin B

Role

alias

Source

HERB_v2

Preferred

Name

Pericarsaponin Pk

Role

alias

Source

itcmdb_public

Preferred

Name

Pericarsaponin Pk

Role

alias

Source

HERB_v2

Preferred

Name

Tauroside H2

Role

alias

Source

HERB_v2

Preferred

Name

Tauroside H2

Role

alias

Source

itcmdb_public

Preferred

Name

Tauroside St-H2

Role

alias

Source

itcmdb_public

Preferred

Name

Tauroside St-H2

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Akeboside SthGlycoside H1;kalopanaxsaponin B;akebin b;akebin f;Akeboside sth;tauroside h 2木通根;刺五加叶;木通;三叶木通;西藏铁线莲香加皮MU TONG GEN;CI WU JIA YE;MU TONG;SAN YE MU TONG;XI ZANG TIE XIAN LIANXIANG JIA PIChinese Silkvine Root-barkFiveleaf Akebia Root;Manyprickle Acanthopanax Leaf;Fiveleaf Akebia;Threeleaf Akebia;Tibet Clematis*14216-03-6Akebia saponin PKGlycoside L-H2Hederacoside CHederoside H1Kalopanaxsaponin BPericarsaponin PkTauroside H2Tauroside St-H2

Cross References

Trusted external identifiers retained for this final record.

Cas

14216-03-694021-48-4

Herb

HBIN015007HBIN015011HBIN015014HBIN028163HBIN032011HBIN045590

Npass

NPC136165NPC76972

Tcmid

242502432824331364658198828

Tcmsp

MOL005651MOL010811

Sym Map

SMIT02093SMIT02095SMIT07377SMIT11796SMIT14214

Tcm Id

61870757079

Pub Chem

11491905

Tcmbank

TCMBANKIN001328TCMBANKIN051690TCMBANKIN060229

Etcm Ingredient

Akeboside sthGlycoside H1

Itcmdb Generated

ITX-INGREDIENT-0250341C76BCITX-INGREDIENT-04BD4A343D23ITX-INGREDIENT-0C26AE392C45ITX-INGREDIENT-123DB33DB1E0ITX-INGREDIENT-BB4544E3F4CBITX-INGREDIENT-E551C329A2A8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

Mol Wt

1221.391000000001

Cas Id

94021-48-4

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([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@@]([H])(C([H])([H ])O[H])O4)O3)=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]9([H])[C@]([H])(O[C@@]%10([H])[C@]([ H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O%10)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O9CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Mol Log P

-2.544399999999984

Version

v1,v2

In Ch Ikey

RYHDIBJJJRNDSX-MCGLQMIESA-N

Ob Score

11.46911.4693815311.469382;4.5599494.5599491534.56

Suppress

Tcm Name

木通根;刺五加叶;木通;三叶木通;西藏铁线莲香加皮

Tcm Name2

MU TONG GEN;CI WU JIA YE;MU TONG;SAN YE MU TONG;XI ZANG TIE XIAN LIANXIANG JIA PI

Mol2 Path

/TCM_database/2003_3d_all/253.mol2/TCM_database/2007_3d_all/08829.mol2

Reference

66, 660, 3530, 4545

Num Hdonors

Tcm Name En

Chinese Silkvine Root-barkFiveleaf Akebia Root;Manyprickle Acanthopanax Leaf;Fiveleaf Akebia;Threeleaf Akebia;Tibet Clematis*

Drug Likeness

0.051

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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

Molecule Weight

1149.481205.55

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Herb Alias Names

Hederacoside C14216-03-6Kalopanaxsaponin BHederoside H1Tauroside H2Glycoside L-H2Pericarsaponin PkTauroside St-H2Akebia saponin PK

Molecular Weight

1148.6001220.620

Molecular Weight

1149.48

Molecule Formula

C59H96O25

Molecular Formula

C56H92O24C59H96O26

Molecular Formula

C59H96O25C59H96O26

Molecular Formula

C59H96O26

Num Rotatable Bonds

Link Ingredient Id

11796.0

Fda Maximum Daily Dose (Fdamdd)

0.0050.011

Quantitative Estimate Of Drug Likeness（Qed）

0.0510.069