IngredientID 28295

Odoroside a

C30H46O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28295
Core Entity Id: 34637
Source Entity Count: 1
Preferred Name: Odoroside a
Name En
Pubchem Id: 44425145
Smiles Canonical: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O
Molecular Formula: C30H46O7
Molecular Weight: 518.6910
Inchikey: YBZZSZQZDODUAA-FNFYTULRSA-N
Inchi: InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@@H](C[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)OC)O
Cas Id
Ob Score
Mol Logp: 4.1394
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.4270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Odoroside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Odoroside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Odoroside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

odoroside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

12738-19-1

Role

alias

Source

itcmdb_public

Preferred

Name

12738-19-1

Role

alias

Source

HERB_v2

Preferred

Name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-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

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-[(3-O-Methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-5beta,14beta-carda-20(22)-enolide

Role

alias

Source

HERB_v2

Preferred

Name

3beta-[(3-O-Methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-5beta,14beta-carda-20(22)-enolide

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50465466

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50465466

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL229259

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL229259

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801319113

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID801319113

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N7496

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7496

Role

alias

Source

itcmdb_public

Preferred

Name

Odorosid A

Role

alias

Source

itcmdb_public

Preferred

Name

Odorosid A

Role

alias

Source

HERB_v2

Preferred

Name

Odorosid A [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Odorosid A [German]

Role

alias

Source

HERB_v2

Preferred

Name

Odoroside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Odoroside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

odoroside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

58407-69-5

Role

alias

Source

HERB_v2

Preferred

Name

Odorosid B

Role

alias

Source

itcmdb_public

Preferred

Name

Odorosid B [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Uzarigenin 3-O-beta-D-diginoside

Role

alias

Source

itcmdb_public

Preferred

Name

Somalin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

somalin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

12708-27-9

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-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

3beta,14-Dihydroxy-5beta-card-20(22)-enolide mono(2,6-dideoxy-3-O-methyl-D-ribo-hexosyl) ether

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1993326

Role

alias

Source

HERB_v2

Preferred

Name

Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Hongheloside G

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 251698

Role

alias

Source

HERB_v2

Preferred

Name

NSC-251698

Role

alias

Source

itcmdb_public

Preferred

Name

Beaumontoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

beaumontoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

31087-87-3

Role

alias

Source

HERB_v2

Preferred

Name

Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-14-hydroxy-, (3-beta,5-beta)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501024949

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL7166797

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

12738-19-13-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-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-one3beta-[(3-O-Methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-5beta,14beta-carda-20(22)-enolideBDBM50465466CHEMBL229259DTXSID801319113HY-N7496Odorosid AOdorosid A [German]Odoroside B58407-69-5Odorosid BOdorosid B [German]Uzarigenin 3-O-beta-D-diginosideSomalin12708-27-93-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-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-one3beta,14-Dihydroxy-5beta-card-20(22)-enolide mono(2,6-dideoxy-3-O-methyl-D-ribo-hexosyl) etherCHEMBL1993326Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-Hongheloside GNSC 251698NSC-251698Beaumontoside31087-87-3Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-14-hydroxy-, (3-beta,5-beta)-DTXSID501024949SCHEMBL7166797

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037846HBIN037847HBIN044326HBIN017670

Npass

NPC31354NPC84949

Tcmid

1599515996200562187

Tcm Id

217396410

Pub Chem

44425145918096501231059845266905

Tcmbank

TCMBANKIN034747TCMBANKIN035252TCMBANKIN009914TCMBANKIN025507

Etcm Ingredient

Odoroside AOdoroside BSomalinBeaumontoside

Itcmdb Generated

ITX-INGREDIENT-BCB0C36CF943ITX-INGREDIENT-B76EDD2BC3A1ITX-INGREDIENT-D364CD9C371FITX-INGREDIENT-839D05859981

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1

Mol Wt

518.6910000000005

Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O

Mol Log P

4.139400000000005

In Ch Ikey

YBZZSZQZDODUAA-FNFYTULRSA-N

Num Hdonors

Drug Likeness

0.427

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H](C[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)OC)O

Canonical Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O

Herb Alias Names

12738-19-13beta-[(3-O-Methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-5beta,14beta-carda-20(22)-enolideCHEMBL2292593-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-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-oneOdorosid AOdorosid A [German]DTXSID801319113HY-N7496BDBM50465466

Molecular Weight

518.320

Molecular Weight

518.7 g/mol

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.975

Quantitative Estimate Of Drug Likeness（Qed）

0.476