IngredientID 16403

Chikusetsu saponin iva

C42H66O14

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Herb: 2Ingredient: 1Reference: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16403
Core Entity Id: 21402
Source Entity Count: 1
Preferred Name: Chikusetsu saponin iva
Name En
Pubchem Id: 13909684
Smiles Canonical: C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=O)(C([H])([H])C([H])([H])[C@]3(C([H]) ([H])[H])C4=C([H])C([H])([H])[C@]5([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@](C([H])([H])O[H])(C([H])([H])[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[ C@@]([H])(C(O[H])=O)O6)C([H])([H])C7([H])[H])[C@@]57C([H])([H])[H])[C@@]14[H]
Molecular Formula: C42H66O14
Molecular Weight: 794.9760
Inchikey: YOSRLTNUOCHBEA-SGVKAIFKSA-N
Inchi: InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 2.4086
Num H Donors: 8
Num H Acceptors: 13
Num Rotatable Bonds: 6
Drug Likeness: 0.1100
Polar Surface Area: 233.0000
Molecular Volume: 546.0000
Alogp: 2.0000

Names

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

Name

Chikusetsu saponin iva

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chikusetsu saponin iva

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deglucose-chikusetsu saponin ⅳa

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deglucose-chikusetsu saponin ⅳa

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

chikusetsu saponin IVA

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

chikusetsu saponin iva

Role

preferred

Source

TCMBank

Preferred

Yes

Name

chikusetsu saponin iva;deglucose-chikusetsu saponin Ⅳa

Role

preferred

Source

TCMBank

Preferred

Yes

Name

彭县雪胆

Role

TCM_name

Source

TCMBank

Preferred

Name

珠子蔘;竹节蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

白扁豆

Role

TCM_name

Source

TCMBank

Preferred

Name

PENG XIAN XUE DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

珠子蔘 Panax japonicus

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dolichos lablab

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Panax bipinnatifidum Seem.;Panax japonicus C. A. Mey.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pengxian Hemsleya

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

51415-02-2

Role

alias

Source

HERB_v2

Preferred

Name

51415-02-2

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67977

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67977

Role

alias

Source

HERB_v2

Preferred

Name

Calenduloside F

Role

alias

Source

HERB_v2

Preferred

Name

Calenduloside F

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsu saponin a

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsu saponin a

Role

alias

Source

HERB_v2

Preferred

Name

Chikusetsusaponin iva

Role

alias

Source

itcmdb_public

Preferred

Name

Chikusetsusaponin iva

Role

alias

Source

HERB_v2

Preferred

Name

MOMORDIN IIB

Role

alias

Source

itcmdb_public

Preferred

Name

MOMORDIN IIB

Role

alias

Source

HERB_v2

Preferred

Name

SILPHIOSIDE G

Role

alias

Source

itcmdb_public

Preferred

Name

SILPHIOSIDE G

Role

alias

Source

HERB_v2

Preferred

Name

T3FU6ZPR5V

Role

alias

Source

itcmdb_public

Preferred

Name

T3FU6ZPR5V

Role

alias

Source

HERB_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Chikusetsusaponin Ⅳa_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Chikusetsusaponin ⅳa_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

chikusetsusaponin Ⅳa_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Deglucose-chikusetsu saponin ⅳachikusetsu saponin iva;deglucose-chikusetsu saponin Ⅳa彭县雪胆珠子蔘;竹节蔘白扁豆PENG XIAN XUE DAN珠子蔘 Panax japonicusDolichos lablabPanax bipinnatifidum Seem.;Panax japonicus C. A. Mey.Pengxian Hemsleya(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid51415-02-2CHEBI:67977Calenduloside FChikusetsu saponin aChikusetsusaponin ivaMOMORDIN IIBSILPHIOSIDE GT3FU6ZPR5V13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinalChikusetsusaponin Ⅳa_Qt

Cross References

Trusted external identifiers retained for this final record.

Cas

51415-02-2

Herb

HBIN020306HBIN022958HBIN020298

Npass

NPC157868

Tcmid

352438860

Tcmsp

MOL012845

Sym Map

SMIT13573

Pub Chem

1390968491884786

Tcmbank

TCMBANKIN014660TCMBANKIN045640TCMBANKIN051609TCMBANKIN053193TCMBANKIN059620TCMBANKIN035198

Etcm Ingredient

Chikusetsusaponin ivachikusetsu saponin IVA

Itcmdb Generated

ITX-INGREDIENT-43DD5E04211AITX-INGREDIENT-878F598F2F31ITX-INGREDIENT-B4D9F791F1C3ITX-INGREDIENT-B54091C9C5A3ITX-INGREDIENT-D5A487A61485

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1

Mol Wt

794.9760000000006

Smiles

C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=O)(C([H])([H])C([H])([H])[C@]3(C([H]) ([H])[H])C4=C([H])C([H])([H])[C@]5([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@](C([H])([H])O[H])(C([H])([H])[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[ C@@]([H])(C(O[H])=O)O6)C([H])([H])C7([H])[H])[C@@]57C([H])([H])[H])[C@@]14[H]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)O[C@]3([H])O[C@]([H])(C([H])([H])O[H] )[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H] )([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])C(O[H])=O)O7C1([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[H])O3)=O)C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@]7 ([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(O[H])=O)O7CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

37 Flag

C Count

Mol Log P

2.408600000000002

N Count

O Count

1415

P Count

S Count

Version

v1,v2

In Ch Ikey

YOSRLTNUOCHBEA-SGVKAIFKSA-N

Suppress

Tcm Name

彭县雪胆珠子蔘;竹节蔘白扁豆

Tcm Name2

PENG XIAN XUE DAN珠子蔘 Panax japonicus

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/珠子蔘/珠子蔘 Panax japonicus/structure/3D/Chikusetsusaponin IVa.mol2/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/chikusetsusaponin IVa.mol2/TCM_database/2003_3d_all/1349.mol2

Reference

554

Num Hdonors

Tcm Name En

Dolichos lablabPanax bipinnatifidum Seem.;Panax japonicus C. A. Mey.Pengxian Hemsleya

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.11

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O

Molecule Weight

632.92

Num H Acceptors

1415

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

Herb Alias Names

Chikusetsusaponin iva51415-02-2Calenduloside FChikusetsu saponin aT3FU6ZPR5VSILPHIOSIDE GMOMORDIN IIBCHEBI:67977(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Molecular Weight

1108.600794.450

Molecular Volume

546559

Molecular Weight

795795 g/mol811

Molecular Formula

C42H66O14C54H92O23

Molecular Formula

C42H66O14C42H66O15

Molecular Formula

C42H66O14

Num Rotatable Bonds

Molecular Polar Surface Area

233253

Fda Maximum Daily Dose (Fdamdd)

0.0010.872

Quantitative Estimate Of Drug Likeness（Qed）

0.0580.110