IngredientID 14087

Cerberoside

C42H66O18

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14087
Core Entity Id: 18826
Source Entity Count: 1
Preferred Name: Cerberoside
Name En
Pubchem Id: 443619
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O
Molecular Formula: C42H66O18
Molecular Weight: 858.9720
Inchikey: QWNHCYWCKDKDMK-RCGKHZRRSA-N
Inchi: InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O
Cas Id
Ob Score
Mol Logp: -1.2414
Num H Donors: 9
Num H Acceptors: 18
Num Rotatable Bonds: 10
Drug Likeness: 0.0920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cerberoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cerberoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cerberoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cerberoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

11005-70-2

Role

alias

Source

HERB_v2

Preferred

Name

11005-70-2

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

Cerbroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cerbroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

5-beta-Card-20(22)-enolide, 3-beta-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1279318

Role

alias

Source

HERB_v2

Preferred

Name

Cerberosid

Role

alias

Source

itcmdb_public

Preferred

Name

Cerberosid [German]

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

11005-70-23-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneCerbroside3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one5-beta-Card-20(22)-enolide, 3-beta-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-BRN 1279318CerberosidCerberosid [German]

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN020135HBIN020136

Npass

NPC157033

Tcmid

341730758

Tcm Id

5809

Pub Chem

44361925437

Tcmbank

TCMBANKIN003447TCMBANKIN021005TCMBANKIN060253

Etcm Ingredient

Cerberoside

Itcmdb Generated

ITX-INGREDIENT-6A2F2AFB4852

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42-/m0/s1

Mol Wt

858.9720000000009

Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O

Mol Log P

-1.241399999999992

In Ch Ikey

QWNHCYWCKDKDMK-RCGKHZRRSA-N

Num Hdonors

Drug Likeness

0.092

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O

Herb Alias Names

Molecular Weight

858.420

Molecular Weight

859 g/mol

Molecular Formula

C42H66O18

Molecular Formula

C42H66O18

Molecular Formula

C42H66O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.276

Quantitative Estimate Of Drug Likeness（Qed）

0.136