IngredientID 11573

Arvensoside a

C48H78O18

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11573
Core Entity Id: 16031
Source Entity Count: 1
Preferred Name: Arvensoside a
Name En
Pubchem Id: 441904
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Formula: C48H78O18
Molecular Weight: 943.1340
Inchikey: MHCDFIFLMYBWIV-PLLMSDPHSA-N
Inchi: InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/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)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.1405
Num H Donors: 11
Num H Acceptors: 18
Num Rotatable Bonds: 9
Drug Likeness: 0.0830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Arvensoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Arvensoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Arvensoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Arvensoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

金盏菊

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN ZHAN JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Potmarigold Calendula

Role

TCM_name_en

Source

TCMBank

Preferred

Name

110219-89-1

Role

alias

Source

itcmdb_public

Preferred

Name

110219-89-1

Role

alias

Source

HERB_v2

Preferred

Name

C08923

Role

alias

Source

itcmdb_public

Preferred

Name

C08923

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:2856

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:2856

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80331662

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80331662

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-28-oic acid, 3-[(3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-[(3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Q27105851

Role

alias

Source

itcmdb_public

Preferred

Name

Q27105851

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

Arvenoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

小金盏花

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAO JIN ZHAN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

FieId MarigoId

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

金盏菊JIN ZHAN JUPotmarigold Calendula110219-89-1C08923CHEBI:2856DTXSID80331662Olean-12-en-28-oic acid, 3-[(3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-Q27105851[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateArvenoside A小金盏花XIAO JIN ZHAN HUAFieId MarigoId

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017017

Npass

NPC89978

Tcmid

1828182930630

Pub Chem

441904

Tcmbank

TCMBANKIN024186TCMBANKIN007509TCMBANKIN059625

Etcm Ingredient

Arvensoside A

Itcmdb Generated

ITX-INGREDIENT-A0C6F74DFA13ITX-INGREDIENT-D971F7A1C6A4ITX-INGREDIENT-B34503E7B5C1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1

Mol Wt

943.1340000000007

Smiles

C1(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])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([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)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])C8([H])[H])[C@@]58C([H])([H])[H])[C@@]4([H])C1([H])[H]

Mol Log P

0.140500000000006

In Ch Ikey

MHCDFIFLMYBWIV-PLLMSDPHSA-N

Tcm Name

金盏菊

Tcm Name2

JIN ZHAN JU

Mol2 Path

/TCM_database/2007_3d_all/01829.mol2

Reference

3551

Num Hdonors

Tcm Name En

Potmarigold Calendula

Drug Likeness

0.083

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@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)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

Herb Alias Names

110219-89-1[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateOlean-12-en-28-oic acid, 3-[(3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-C08923CHEBI:2856DTXSID80331662Q27105851

Molecular Weight

766.450

Molecular Weight

943.1 g/mol

Molecular Formula

C41H66O13

Molecular Formula

C48H78O18

Molecular Formula

C48H78O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.959

Quantitative Estimate Of Drug Likeness（Qed）

0.138