IngredientID 25962

Methyl 11alpha-hydroxytormentate

C31H50O6

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25962
Core Entity Id: 32049
Source Entity Count: 1
Preferred Name: Methyl 11alpha-hydroxytormentate
Name En
Pubchem Id: 5319685
Smiles Canonical: [C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])=C([C@@]([H])([C@](C([H])([H])[H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([H])([H])[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])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C31H50O6
Molecular Weight: 518.7350
Inchikey: RFCWIDTZVWTUPH-MENDFBMOSA-N
Inchi: InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30?,31?/m0/s1
Isomeric Smiles: CC1CCC2(CCC3(C(=CC(C4C3(CCC5[C@@]4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)OC
Cas Id
Ob Score
Mol Logp: 4.2344
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.3060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Methyl 11Alpha-Hydroxytormentate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl 11alpha-hydroxytormentate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl 11alpha-hydroxytormentate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyl 11alpha-hydroxytormentate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyl 11alpha-hydroxytormentate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

金樱子

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN YING ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cherokee Rose

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEBI:229167

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:229167

Role

alias

Source

HERB_v2

Preferred

Name

methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

金樱子JIN YING ZICherokee RoseCHEBI:229167methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034869

Npass

NPC115879

Tcmid

1451531645

Sym Map

SMIT16647SMIT19371

Pub Chem

5319685

Tcmbank

TCMBANKIN007195

Etcm Ingredient

Methyl 11alpha-hydroxytormentate

Itcmdb Generated

ITX-INGREDIENT-9CE10787A3FBITX-INGREDIENT-BEF08EDCEAC5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30?,31?/m0/s1

Mol Wt

518.7350000000002

Smiles

[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])=C([C@@]([H])([C@](C([H])([H])[H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([H])([H])[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])[H])(C([H])([H])[H])[C@@]1([H])O[H]

Mol Log P

4.234400000000004

Version

In Ch Ikey

RFCWIDTZVWTUPH-MENDFBMOSA-N

Suppress

Tcm Name

金樱子

Tcm Name2

JIN YING ZI

Mol2 Path

/TCM_database/2003_3d_all/5717.mol2

Reference

1326

Num Hdonors

Tcm Name En

Cherokee Rose

Drug Likeness

0.306

Num Hacceptors

Isomeric Smiles

CC1CCC2(CCC3(C(=CC(C4C3(CCC5[C@@]4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)OC

Canonical Smiles

CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)OC

Herb Alias Names

CHEBI:229167methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Molecular Weight

518.360

Molecular Formula

C31H50O6

Molecular Formula

C31H50O6

Molecular Formula

C31H50O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.908

Quantitative Estimate Of Drug Likeness（Qed）

0.306