IngredientID 875

24-methylenelanost-8-enol

C31H52O

Relationship Network

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Herb: 4Ingredient: 1Target: 4Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 875
Core Entity Id: 4167
Source Entity Count: 1
Preferred Name: 24-methylenelanost-8-enol
Name En
Pubchem Id: 489917
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(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@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C31H52O
Molecular Weight: 440.7560
Inchikey: BEEARZYDKRRUMX-CQYRHOJESA-N
Inchi: InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s1
Isomeric Smiles: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Cas Id
Ob Score: 42.3680
Mol Logp: 8.5810
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

24-Methylene lanost-8-enol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24-Methylene lanost-8-enol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

24-Methylenelanost-8-Enol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

24-methylenelanost-8-enol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

24-methylenelanost-8-enol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

枸杞子

Role

TCM_name

Source

TCMBank

Preferred

Name

GOU QI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Wolfberry Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,5R,8S,10S,13R,14S,17R)-17-((1R)-1,5-Dimethyl-4-methylene-hexyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,5R,8S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3beta)-24-methylenelanost-9(11)-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta)-24-methylenelanost-9(11)-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylene-24-dihydroparkeol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylene-24-dihydroparkeol

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylenelanost-9(11)-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenelanost-9(11)-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

52222-75-0

Role

alias

Source

HERB_v2

Preferred

Name

52222-75-0

Role

alias

Source

itcmdb_public

Preferred

Name

Agrostophyllinol

Role

alias

Source

HERB_v2

Preferred

Name

Agrostophyllinol

Role

alias

Source

itcmdb_public

Preferred

Name

CY6LRM6ESQ

Role

alias

Source

itcmdb_public

Preferred

Name

CY6LRM6ESQ

Role

alias

Source

HERB_v2

Preferred

Name

lanost-9(11)-en-3-ol, 24-methylene-, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

lanost-9(11)-en-3-ol, 24-methylene-, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

短柄禾叶兰*

Role

TCM_name

Source

TCMBank

Preferred

Name

DUAN BING HE YE LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Short-stipe Agrostophyllum*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

24-methylene lanost-8-enol

Role

alias

Source

TCMBank

Preferred

Name

agrostophyllinol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

24-Methylene lanost-8-enol枸杞子GOU QI ZIChinese Wolfberry Fruit(3S,5R,8S,10S,13R,14S,17R)-17-((1R)-1,5-Dimethyl-4-methylene-hexyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol(3S,5R,8S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta)-24-methylenelanost-9(11)-en-3-ol24-Methylene-24-dihydroparkeol24-Methylenelanost-9(11)-en-3beta-ol52222-75-0AgrostophyllinolCY6LRM6ESQlanost-9(11)-en-3-ol, 24-methylene-, (3beta)-短柄禾叶兰*DUAN BING HE YE LANShort-stipe Agrostophyllum*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004468HBIN014916

Npass

NPC274532

Tcmid

14380766

Tcmsp

MOL009621

Sym Map

SMIT00898

Pub Chem

489917

Tcmbank

TCMBANKIN053439TCMBANKIN044035TCMBANKIN059116

Etcm Ingredient

24-Methylene lanost-8-enol

Itcmdb Generated

ITX-INGREDIENT-33D2D01EF60FITX-INGREDIENT-E0007D0D3F3F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s1

Mol Wt

440.7560000000003

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(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@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]

Mol Log P

8.581000000000007

Version

v1,v2

In Ch Ikey

BEEARZYDKRRUMX-CQYRHOJESA-N

Ob Score

42.36842.36819868

Suppress

Tcm Name

枸杞子

Tcm Name2

GOU QI ZI

Mol2 Path

/TCM_database/2003_3d_all/5644.mol2

Reference

1371, 1372, 1373, 1374

Num Hdonors

Tcm Name En

Chinese Wolfberry Fruit

Drug Likeness

0.424

Num Hacceptors

Isomeric Smiles

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

Molecule Weight

440.83

Canonical Smiles

CC(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C

Herb Alias Names

AgrostophyllinolCY6LRM6ESQ24-Methylene-24-dihydroparkeol52222-75-024-Methylenelanost-9(11)-en-3beta-ol(3beta)-24-methylenelanost-9(11)-en-3-ol(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ollanost-9(11)-en-3-ol, 24-methylene-, (3beta)-(3S,5R,8S,10S,13R,14S,17R)-17-((1R)-1,5-Dimethyl-4-methylene-hexyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol(3S,5R,8S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Molecular Weight

440.400

Molecular Weight

440.7 g/mol

Molecule Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.858

Quantitative Estimate Of Drug Likeness（Qed）

0.424