IngredientID 32126

Rubianoside i

C38H60O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32126
Core Entity Id: 38897
Source Entity Count: 1
Preferred Name: Rubianoside i
Name En
Pubchem Id: 21629628
Smiles Canonical: CC(C)C1CC2C3C1(CCC4(C3(CC=C5C4C(CC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2
Molecular Formula: C38H60O10
Molecular Weight: 676.8880
Inchikey: NCVHJBCXBZFWRS-BGKZYWRXSA-N
Inchi: InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38+/m0/s1
Isomeric Smiles: CC(C)[C@@H]1C[C@H]2[C@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2
Cas Id
Ob Score
Mol Logp: 3.3502
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rubianoside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rubianoside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rubianoside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

rubianoside i

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4S,5S,6S,8S,10R,11R,13S,17R,18R,19S,22S)-6-Hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-20-oxahexacyclo(17.2.2.0,.0,.0,.0,)tricos-14-en-11-yl acetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

550376-21-1

Role

alias

Source

itcmdb_public

Preferred

Name

550376-21-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL445475

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL445475

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

((1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-20-oxahexacyclo(17.2.2.01,18.04,17.05,14.08,13)tricos-14-en-11-yl) acetate(1R,4S,5S,6S,8S,10R,11R,13S,17R,18R,19S,22S)-6-Hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-20-oxahexacyclo(17.2.2.0,.0,.0,.0,)tricos-14-en-11-yl acetic acid550376-21-1CHEMBL445475[(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042554

Tcmid

18992

Pub Chem

2162962824941983

Tcmbank

TCMBANKIN041488

Etcm Ingredient

Rubianoside I

Itcmdb Generated

ITX-INGREDIENT-EA7757208183

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38+/m0/s1

Mol Wt

676.8880000000001

Smiles

CC(C)C1CC2C3C1(CCC4(C3(CC=C5C4C(CC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2

Mol Log P

3.350200000000004

In Ch Ikey

NCVHJBCXBZFWRS-BGKZYWRXSA-N

Mol2 Path

/TCM_database/2007_3d_all/19007.mol2

Reference

4347, 4691

Num Hdonors

Drug Likeness

0.166

Num Hacceptors

Isomeric Smiles

CC(C)[C@@H]1C[C@H]2[C@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2

Canonical Smiles

CC(C)C1CC2C3C1(CCC4(C3(CC=C5C4C(CC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2

Herb Alias Names

((1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-20-oxahexacyclo(17.2.2.01,18.04,17.05,14.08,13)tricos-14-en-11-yl) acetate(1R,4S,5S,6S,8S,10R,11R,13S,17R,18R,19S,22S)-6-Hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-20-oxahexacyclo(17.2.2.0,.0,.0,.0,)tricos-14-en-11-yl acetic acid(1R,4S,5S,6S,8S,10R,11R,13S,17R,18R,19S,22S)-6-Hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0,.0,.0,.0,]tricos-14-en-11-yl acetic acid[(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetateCHEMBL445475550376-21-1

Molecular Weight

676.420

Molecular Weight

676.9 g/mol

Molecular Formula

C38H60O10

Molecular Formula

C38H60O10

Molecular Formula

C38H60O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.278

Quantitative Estimate Of Drug Likeness（Qed）

0.166