IngredientID 37407

104086-74-0

C20H30O3

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Herb: 11Ingredient: 1Target: 12Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37407
Core Entity Id: 56183
Source Entity Count: 1
Preferred Name: 104086-74-0
Name En
Pubchem Id: 3050416
Smiles Canonical: CC1(CCCC2(C1CCC3(C2CC=C(CC3O)C=O)C=O)C)C
Molecular Formula: C20H30O3
Molecular Weight: 318.4570
Inchikey: UDKRLAJJSYRYRU-VYMYIBDJSA-N
Inchi: InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1
Isomeric Smiles: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@@H]3O)C=O)C=O)(C)C
Cas Id: 104086-74-0
Ob Score: 21.8519
Mol Logp: 3.6943
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.7900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

104086-74-0

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

104086-74-0

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

104086-74-0

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS,6aS,7S,11aR,11bS)-

Role

alias

Source

itcmdb_public

Preferred

Name

6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS,6aS,7S,11aR,11bS)-

Role

alias

Source

HERB_v2

Preferred

Name

6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS-(4aalpha,6abeta,7alpha,11aalpha,11bbeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS-(4aalpha,6abeta,7alpha,11aalpha,11bbeta))-

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-6aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-6aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:193435

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:193435

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10908785

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10908785

Role

alias

Source

itcmdb_public

Preferred

Name

Galanal A

Role

alias

Source

HERB_v2

Preferred

Name

Galanal A

Role

alias

Source

itcmdb_public

Preferred

Name

大良姜

Role

TCM_name

Source

TCMBank

Preferred

Name

DA LIANG JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Galanga Galangal

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS,6aS,7S,11aR,11bS)-6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS-(4aalpha,6abeta,7alpha,11aalpha,11bbeta))-7-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-6aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehydeCHEBI:193435DTXSID10908785Galanal A大良姜DA LIANG JIANGGalanga Galangal

Cross References

Trusted external identifiers retained for this final record.

Cas

104086-74-0

Herb

HBIN000033HBIN026994

Npass

NPC231324

Tcmid

8078

Tcmsp

MOL008772

Sym Map

SMIT09997SMIT15436

Tcm Id

2005120052

Pub Chem

3050416

Tcmbank

TCMBANKIN020687TCMBANKIN059662

Etcm Ingredient

Galanal A

Itcmdb Generated

ITX-INGREDIENT-105DD71799B8ITX-INGREDIENT-7156B30ED1E9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1

Mol Wt

318.4570000000001

Cas Id

104086-74-0

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C(C([H])=O)C([H])([H])[C@]2([H])O[H])[C@@]2(C([H])=O)C([H])([H])C3([H])[H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H ]

Mol Log P

3.694300000000003

Version

v1,v2

In Ch Ikey

UDKRLAJJSYRYRU-VYMYIBDJSA-N

Ob Score

21.8519400321.852

Suppress

Tcm Name

大良姜

Tcm Name2

DA LIANG JIANG

Mol2 Path

/TCM_database/2003_3d_all/3201.mol2

Reference

1140

Num Hdonors

Tcm Name En

Galanga Galangal

Drug Likeness

0.79

Num Hacceptors

Isomeric Smiles

C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@@H]3O)C=O)C=O)(C)C

Molecule Weight

318.5

Canonical Smiles

CC1(CCCC2(C1CCC3(C2CC=C(CC3O)C=O)C=O)C)C

Herb Alias Names

Galanal A(4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehydeDTXSID10908785CHEBI:1934356aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS,6aS,7S,11aR,11bS)-6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS-(4aalpha,6abeta,7alpha,11aalpha,11bbeta))-7-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-6aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

Molecular Weight

318.220

Molecular Weight

318.4 g/mol

Molecule Formula

C20H30O3

Molecular Formula

C20H30O3

Molecular Formula

C20H30O3

Molecular Formula

C20H30O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.887

Quantitative Estimate Of Drug Likeness（Qed）

0.790