IngredientID 876

Gramisterol

C29H48O

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Herb: 9Ingredient: 1Target: 6Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 876
Core Entity Id: 4168
Source Entity Count: 1
Preferred Name: Gramisterol
Name En
Pubchem Id: 11875939
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H ])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C29H48O
Molecular Weight: 412.7020
Inchikey: RSMKYRDCCSNYFM-AAGDOFLISA-N
Inchi: InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1
Isomeric Smiles: C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O
Cas Id: 1176-52-9
Ob Score: 44.1926
Mol Logp: 7.8008
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

24-Methylidenelophenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gramisterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

24-Methylenelophenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

24-Methylenelophenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24-Methylenelophenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

24-Methylidenelophenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

24-methylenelophenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

24-methylenelophenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

24-methylidenelophenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24-methylidenelophenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

24-methylidenelophenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gramisterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gramisterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gramisterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

gramisterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylenehexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

1176-52-9

Role

alias

Source

itcmdb_public

Preferred

Name

1176-52-9

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylene lophenol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenelophenol

Role

alias

Source

HERB_v2

Preferred

Name

24-methylidenelophenol

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylidenelophenol

Role

alias

Source

HERB_v2

Preferred

Name

4.alpha-Methylepisterol

Role

alias

Source

itcmdb_public

Preferred

Name

4alpha-Methylepisterol

Role

alias

Source

HERB_v2

Preferred

Name

4alpha-methyl,24-methylene-cholest-7-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:29107

Role

alias

Source

TCMBank

Preferred

Name

Gramisterin

Role

alias

Source

itcmdb_public

Preferred

Name

Gramisterin

Role

alias

Source

HERB_v2

Preferred

Name

Gramisterol

Role

alias

Source

HERB_v2

Preferred

Name

Gramisterol

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01030100

Role

alias

Source

TCMBank

Preferred

Name

Lophenol, 24-methylene-

Role

alias

Source

itcmdb_public

Preferred

Name

Lophenol, 24-methylene-

Role

alias

Source

HERB_v2

Preferred

Name

ZINC4074032

Role

alias

Source

TCMBank

Preferred

Name

ZINC4074032

Role

alias

Source

SymMap_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

24-Methylidenelophenol24-Methylenelophenol(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylenehexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol1176-52-924-Methylene lophenol4.alpha-Methylepisterol4alpha-Methylepisterol4alpha-methyl,24-methylene-cholest-7-en-3beta-ol4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-olCHEBI:29107GramisterinLMST01030100Lophenol, 24-methylene-ZINC4074032

Cross References

Trusted external identifiers retained for this final record.

Cas

1176-52-9

Herb

HBIN004469HBIN004472HBIN028371

Npass

NPC139066NPC46213

Tcmid

1299314381237477449

Tcmsp

MOL007231MOL007449

Sym Map

SMIT01169SMIT08708SMIT16610

Tcm Id

3901

Pub Chem

118759395283640

Tcmbank

TCMBANKIN025895TCMBANKIN054322TCMBANKIN060311

Etcm Ingredient

24-Methylenelophenol

Itcmdb Generated

ITX-INGREDIENT-C03F94DF2713ITX-INGREDIENT-DE95454663FBITX-INGREDIENT-E93BFB1220E6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1

Mol Wt

412.7020000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H ])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C)OCC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C

Mol Log P

7.80080000000001

Version

v1,v2

In Ch Ikey

RSMKYRDCCSNYFM-AAGDOFLISA-N

Ob Score

44.19264544.1926454544.193

Suppress

Tcm Name

甘蔗

Tcm Name2

GAN ZHE

Mol2 Path

/TCM_database/2003_3d_all/5645.mol2

Reference

Num Hdonors

Tcm Name En

Sweetcane Culm

Drug Likeness

0.457

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O

Molecule Weight

412.77

Canonical Smiles

CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C)O

Herb Alias Names

GramisterolGramisterin24-methylidenelophenolLophenol, 24-methylene-4alpha-Methylepisterol24-Methylene lophenol24-methylene-Lophenol4.alpha-Methylepisterol1176-52-9

Molecular Weight

412.370

Molecular Weight

412.69412.69 g/mol

Molecule Formula

C30H50O

Molecular Formula

C29H48O

Molecular Formula

C29H48O

Molecular Formula

C29H48O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.039

Quantitative Estimate Of Drug Likeness（Qed）

0.457