IngredientID 24373

Cauloside a

C35H56O8

Relationship Network

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Herb: 12Ingredient: 1Target: 6Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24373
Core Entity Id: 30278
Source Entity Count: 1
Preferred Name: Cauloside a
Name En
Pubchem Id: 441928
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)O[H])C([H])([H])C3([H])[H])[C@@]34C( [H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O6
Molecular Formula: C35H56O8
Molecular Weight: 604.8250
Inchikey: QUBNLZCADIYAFW-RITZIESXSA-N
Inchi: InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/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)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
Cas Id: 17184-21-3
Ob Score: 6.8449
Mol Logp: 4.6693
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.2310
Polar Surface Area: 137.0000
Molecular Volume
Alogp

Names

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

Name

Scabioside A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cauloside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cauloside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cauloside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cauloside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cauloside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hederagenin 3-glycosides; !monoglycosides,3-o-alpha-l-arabinopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hederagenin 3-glycosides; !monoglycosides,3-o-alpha-l-arabinopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Leontoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Leontoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Leontoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Leontoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Scabioside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Scabioside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Scabioside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Scabioside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

hederagenin 3-glycosides; !monoglycosides,3-o-alpha-l-arabinopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

scabioside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

无患子科

Role

TCM_name

Source

TCMBank

Preferred

Name

白头翁;关木通;红毛七;栾华;威灵仙;洋常春藤

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI TOU WENG; GUAN MU TONG; HONG MAO QI; LUAN HUA; WEI LING XIAN; YANG CHANG CHUN TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Koelreuteria spp. (Sapindaceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Pulsatilla; Manchurian Dutchmanspipe; Robust Leontice; Paniculate Goldraintree Flower; Chinese Clematis;English Ivy

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17184-21-3

Role

alias

Source

itcmdb_public

Preferred

Name

17184-21-3

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Arabinopyranosylhederagenin

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Arabinopyranosylhederagenin

Role

alias

Source

HERB_v2

Preferred

Name

AKEBOSIDE STB

Role

alias

Source

itcmdb_public

Preferred

Name

AKEBOSIDE STB

Role

alias

Source

HERB_v2

Preferred

Name

Cauloside A

Role

alias

Source

itcmdb_public

Preferred

Name

Cauloside A

Role

alias

Source

HERB_v2

Preferred

Name

Delta-Hederin

Role

alias

Source

HERB_v2

Preferred

Name

Delta-Hederin

Role

alias

Source

itcmdb_public

Preferred

Name

FJ-2 Acid

Role

alias

Source

itcmdb_public

Preferred

Name

FJ-2 Acid

Role

alias

Source

HERB_v2

Preferred

Name

Hederagenin 3-O-arabinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Hederagenin 3-O-arabinoside

Role

alias

Source

HERB_v2

Preferred

Name

Leontoside A

Role

alias

Source

itcmdb_public

Preferred

Name

Leontoside A

Role

alias

Source

HERB_v2

Preferred

Name

Scabioside A

Role

alias

Source

HERB_v2

Preferred

Name

Scabioside A

Role

alias

Source

itcmdb_public

Preferred

Name

TAUROSIDE B

Role

alias

Source

HERB_v2

Preferred

Name

TAUROSIDE B

Role

alias

Source

itcmdb_public

Preferred

Name

Hederagenin 3-O-Arabinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

威灵仙;白头翁

Role

TCM_name

Source

TCMBank

Preferred

Name

WEI LING XIAN;Patrinia sp;YANG CHANG GHUN TCNG;BAI TOU WENG;GUAN MU TONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Ciematis;Chinese PuIsatiIIa;Manchurian Dutchmanspipe

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Scabioside AHederagenin 3-glycosides; !monoglycosides,3-o-alpha-l-arabinopyranosideLeontoside A无患子科白头翁;关木通;红毛七;栾华;威灵仙;洋常春藤BAI TOU WENG; GUAN MU TONG; HONG MAO QI; LUAN HUA; WEI LING XIAN; YANG CHANG CHUN TENGKoelreuteria spp. (Sapindaceae)Chinese Pulsatilla; Manchurian Dutchmanspipe; Robust Leontice; Paniculate Goldraintree Flower; Chinese Clematis;English Ivy17184-21-33-O-ArabinopyranosylhederageninAKEBOSIDE STBDelta-HederinFJ-2 AcidHederagenin 3-O-arabinosideTAUROSIDE B威灵仙;白头翁WEI LING XIAN;Patrinia sp;YANG CHANG GHUN TCNG;BAI TOU WENG;GUAN MU TONGChinese Ciematis;Chinese PuIsatiIIa;Manchurian Dutchmanspipe

Cross References

Trusted external identifiers retained for this final record.

Cas

17184-21-3

Herb

HBIN019980HBIN028866HBIN028878HBIN032899HBIN043270

Npass

NPC28198NPC291129

Tcmid

12637310653340

Tcmsp

MOL001964MOL001966MOL009316

Sym Map

SMIT04295SMIT04297SMIT14606SMIT19218SMIT19565

Tcm Id

12133837

Pub Chem

441928

Tcmbank

TCMBANKIN034699TCMBANKIN038277TCMBANKIN047967TCMBANKIN054177TCMBANKIN059631TCMBANKIN056052

Etcm Ingredient

Cauloside ALeontoside AScabioside AHederagenin 3-O-arabinoside

Itcmdb Generated

ITX-INGREDIENT-42FBBACA2750ITX-INGREDIENT-54C04DC6FB5AITX-INGREDIENT-B463618F0674ITX-INGREDIENT-B87D1A387790ITX-INGREDIENT-DB20FC690961ITX-INGREDIENT-7145AE8E333FITX-INGREDIENT-72AE526B79D6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1

Mol Wt

604.8250000000005

Cas Id

17184-21-3

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)O[H])C([H])([H])C3([H])[H])[C@@]34C( [H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O6CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C

Mol Log P

4.669300000000007

Version

v1,v2

In Ch Ikey

QUBNLZCADIYAFW-RITZIESXSA-N

Ob Score

6.8448825416.844882541;49.117923686.844883;49.117924

Suppress

Tcm Name

无患子科白头翁;关木通;红毛七;栾华;威灵仙;洋常春藤

Tcm Name2

BAI TOU WENG; GUAN MU TONG; HONG MAO QI; LUAN HUA; WEI LING XIAN; YANG CHANG CHUN TENGKoelreuteria spp. (Sapindaceae)

Mol2 Path

/TCM_database/2003_3d_all/1264.mol2/TCM_database/2003_3d_all/7552.mol2/TCM_database/2007_3d_all/12642.mol2

Reference

2, 62, 6, 660, 15216, 658

Num Hdonors

Tcm Name En

Chinese Pulsatilla; Manchurian Dutchmanspipe; Robust Leontice; Paniculate Goldraintree Flower; Chinese Clematis;English Ivy

Drug Likeness

0.231

Num Hacceptors

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)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O

Molecule Weight

604.91

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C

Herb Alias Names

17184-21-3Leontoside ADelta-HederinHederagenin 3-O-arabinosideFJ-2 AcidScabioside A3-O-ArabinopyranosylhederageninAKEBOSIDE STBTAUROSIDE B

Molecular Weight

604.400

Molecular Weight

604.8 g/mol604.81

Molecule Formula

C35H56O8

Molecular Formula

C35H56O8

Molecular Formula

C35H56O8

Molecular Formula

C35H56O8

Num Rotatable Bonds

Link Ingredient Id

4295.0

Fda Maximum Daily Dose (Fdamdd)

0.3770.7290.801

Quantitative Estimate Of Drug Likeness（Qed）

0.231