IngredientID 5325

Eburicol

C31H52O

Relationship Network

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Herb: 10Ingredient: 1Target: 4Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5325
Core Entity Id: 9108
Source Entity Count: 1
Preferred Name: Eburicol
Name En
Pubchem Id: 146159521
Smiles Canonical: CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Molecular Formula: C31H52O
Molecular Weight: 440.7560
Inchikey: XJLZCPIILZRCPS-ANMPWZFDSA-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/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1
Isomeric Smiles: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Cas Id: 6890-88-6
Ob Score: 42.3680
Mol Logp: 8.7251
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

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-Dimethyl-4-Methylenehexyl]-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Eburicol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-Dimethyl-4-Methylenehexyl]-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylenehexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylenehexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s,5r,10s,13r,14r,17r)-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3s,5r,10s,13r,14r,17r)-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eburicol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eburicol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eburicol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

eburicol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,5R,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

24-Methylene-24,25-dihydrolanosterol

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylene-24,25-dihydrolanosterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenedihydrolanosterol

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylenedihydrolanosterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenelanost-8-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylenelanost-8-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenelanostenol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenelanostenol

Role

alias

Source

HERB_v2

Preferred

Name

24-methylene-24-dihydrolanosterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylene-24-dihydrolanosterol

Role

alias

Source

HERB_v2

Preferred

Name

6890-88-6

Role

alias

Source

HERB_v2

Preferred

Name

6890-88-6

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50334072

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50334072

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:70315

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:70315

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL426367

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL426367

Role

alias

Source

TCMBank

Preferred

Name

Ebericol

Role

alias

Source

itcmdb_public

Preferred

Name

Ebericol

Role

alias

Source

HERB_v2

Preferred

Name

Eburicol

Role

alias

Source

itcmdb_public

Preferred

Name

Eburicol

Role

alias

Source

HERB_v2

Preferred

Name

Obtusifoldienol

Role

alias

Source

HERB_v2

Preferred

Name

Obtusifoldienol

Role

alias

Source

itcmdb_public

Preferred

Name

Euphorbol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

euphorbol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((S)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

24-methylenelanost-8-en-3 beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

566-14-3

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL518556

Role

alias

Source

itcmdb_public

Preferred

Name

Euphorbadienol

Role

alias

Source

itcmdb_public

Preferred

Name

Lanost-8-en-3-ol, 24-methylene-, (3beta,13alpha,14beta,17alpha,20S)-

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Euphorbol

Role

alias

Source

itcmdb_public

Preferred

Name

gamma-Euphorbol

Role

alias

Source

HERB_v2

Preferred

Name

火秧簕

Role

TCM_name

Source

TCMBank

Preferred

Name

HUO YANG LE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ancients Euphorbia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-Dimethyl-4-Methylenehexyl]-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5R,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol24-Methylene-24,25-dihydrolanosterol24-Methylenedihydrolanosterol24-Methylenelanost-8-en-3beta-ol24-Methylenelanostenol24-methylene-24-dihydrolanosterol6890-88-6BDBM50334072CHEBI:70315CHEMBL426367EbericolObtusifoldienolEuphorbol(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((S)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol24-methylenelanost-8-en-3 beta-ol566-14-3CHEMBL518556EuphorbadienolLanost-8-en-3-ol, 24-methylene-, (3beta,13alpha,14beta,17alpha,20S)-alpha-Euphorbolgamma-Euphorbol火秧簕HUO YANG LEAncients Euphorbia

Cross References

Trusted external identifiers retained for this final record.

Cas

6890-88-6

Herb

HBIN009644HBIN024777HBIN026195

Npass

NPC123194NPC82183NPC118508

Tcmid

66747617

Tcmsp

MOL002588

Sym Map

SMIT04801SMIT15215SMIT15364

Pub Chem

14615952163462865172980331010863111

Tcmbank

TCMBANKIN032584TCMBANKIN038481TCMBANKIN033052TCMBANKIN052898

Etcm Ingredient

(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylenehexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-olEuphorbol

Itcmdb Generated

ITX-INGREDIENT-6E71EDEFFEACITX-INGREDIENT-FF4048B72C85ITX-INGREDIENT-5F2DE17DC8ED

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/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1

Mol Wt

440.7560000000003

Cas Id

6890-88-6

Smiles

CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

Mol Log P

8.725100000000005

Version

v1,v2

In Ch Ikey

XJLZCPIILZRCPS-ANMPWZFDSA-N

Ob Score

42.36842.3681986842.368199

Suppress

Tcm Name

火秧簕

Tcm Name2

HUO YANG LE

Mol2 Path

/TCM_database/2007_3d_all/06675.mol2

Reference

Num Hdonors

Tcm Name En

Ancients Euphorbia

Drug Likeness

0.424

Num Hacceptors

Isomeric Smiles

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[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(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

Herb Alias Names

EburicolEbericol6890-88-6Obtusifoldienol24-methylene-24-dihydrolanosterol24-Methylenelanost-8-en-3beta-olCHEBI:7031524-Methylenelanostenol24-Methylene-24,25-dihydrolanosterol24-Methylenedihydrolanosterol

Molecular Weight

440.400

Molecular Weight

440.7 g/mol440.74

Molecule Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.667

Quantitative Estimate Of Drug Likeness（Qed）

0.424