IngredientID 19780

Ganoderic acid f

C30H44O7

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Herb: 2Ingredient: 1Target: 4Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19780
Core Entity Id: 25167
Source Entity Count: 1
Preferred Name: Ganoderic acid f
Name En
Pubchem Id: 131801356
Smiles Canonical: CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C
Molecular Formula: C30H44O7
Molecular Weight: 516.6750
Inchikey: BWCNWXLKMWWVBT-AIMUVTGPSA-N
Inchi: InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-21,32-33H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19+,20+,21+,28+,29-,30+/m1/s1
Isomeric Smiles: C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C[C@@H](C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C
Cas Id
Ob Score: 24.0350
Mol Logp: 4.0895
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 6
Drug Likeness: 0.4470
Polar Surface Area: 149.0000
Molecular Volume: 402.0000
Alogp: 3.0000

Names

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

Name

Ganoderic Acid Df

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ganoderic Acid F

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ganode-8-En-Ricacid F

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganode-8-en-ric acid F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ganode-8-en-ricacid f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ganode-8-en-ricacid f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ganoderic Acid Df

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganoderic Acid F

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganoderic acid df

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ganoderic acid df

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ganoderic acid f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ganoderic acid f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ganode-8-en-ricacid f

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ganoderic acid F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ganoderic acid F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ganoderic acid df

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(12beta)-12-(acetyloxy)-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(12beta)-12-(acetyloxy)-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-6-((5R,10S,12S,13R,14R,17R)-12-Acetoxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxo-heptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-6-((5R,10S,12S,13R,14R,17R)-12-Acetoxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxo-heptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-6-[(5R,7S,10S,11S,13R,14R,17R)-7,11-dihydroxy-4,4,10,13,14-pentamethyl-3,15-dioxo-2,5,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-6-[(5R,7S,10S,11S,13R,14R,17R)-7,11-dihydroxy-4,4,10,13,14-pentamethyl-3,15-dioxo-2,5,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

98665-15-7

Role

alias

Source

itcmdb_public

Preferred

Name

98665-15-7

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50359034

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50359034

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:218703

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:218703

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1922169

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1922169

Role

alias

Source

itcmdb_public

Preferred

Name

CLQ52DLW7V

Role

alias

Source

itcmdb_public

Preferred

Name

CLQ52DLW7V

Role

alias

Source

HERB_v2

Preferred

Name

CS-0675307

Role

alias

Source

HERB_v2

Preferred

Name

CS-0675307

Role

alias

Source

itcmdb_public

Preferred

Name

Ganoderate DF

Role

alias

Source

HERB_v2

Preferred

Name

Ganoderate DF

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11639

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11639

Role

alias

Source

HERB_v2

Preferred

Name

LANOST-8-EN-26-OIC ACID, 12-(ACETYLOXY)-3,7,11,15,23-PENTAOXO-, (12.BETA.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lanost-8-en-26-oic acid, 12-(acetyloxy)-3,7,11,15,23-pentaoxo-, (12beta)-

Role

alias

Source

HERB_v2

Preferred

Name

UNII-CLQ52DLW7V

Role

alias

Source

HERB_v2

Preferred

Name

UNII-CLQ52DLW7V

Role

alias

Source

itcmdb_public

Preferred

Name

ganoderic acid F

Role

alias

Source

itcmdb_public

Preferred

Name

ganoderic acid F

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ganoderic Acid DfGanode-8-En-Ricacid FGanode-8-en-ric acid F(12beta)-12-(acetyloxy)-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid(6R)-6-((5R,10S,12S,13R,14R,17R)-12-Acetoxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxo-heptanoic acid(6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid(6R)-6-[(5R,7S,10S,11S,13R,14R,17R)-7,11-dihydroxy-4,4,10,13,14-pentamethyl-3,15-dioxo-2,5,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid98665-15-7BDBM50359034CHEBI:218703CHEMBL1922169CLQ52DLW7VCS-0675307Ganoderate DFHY-N11639LANOST-8-EN-26-OIC ACID, 12-(ACETYLOXY)-3,7,11,15,23-PENTAOXO-, (12.BETA.)-Lanost-8-en-26-oic acid, 12-(acetyloxy)-3,7,11,15,23-pentaoxo-, (12beta)-UNII-CLQ52DLW7V

Cross References

Trusted external identifiers retained for this final record.

Cas

98665-15-7

Hit

C0097

Herb

HBIN027208HBIN027239HBIN027243

Npass

NPC107690NPC53222

Tcmid

231778154

Tcmsp

MOL011193

Sym Map

SMIT12124SMIT15466SMIT18314

Pub Chem

1318013562324789557402147

Tcmbank

TCMBANKIN007695TCMBANKIN024224TCMBANKIN039532

Etcm Ingredient

Ganode-8-en-ric acid Fganoderic acid F

Itcmdb Generated

ITX-INGREDIENT-A5688C3AC3A5ITX-INGREDIENT-A93EFD921B9B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-21,32-33H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19+,20+,21+,28+,29-,30+/m1/s1InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,27-,30+,31+,32+/m1/s1

Mol Wt

516.6750000000003570.6790000000003

Smiles

CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)CCC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4(C3(CCC(=O)C4(C)C)C)C)O)OC(=O)C)C)CCC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C

37 Flag

C Count

Mol Log P

4.0895000000000034.131500000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BWCNWXLKMWWVBT-AIMUVTGPSA-NMFIBBDYLQUDECT-JJHCDENKSA-N

Ob Score

24.03524.03532524.03532506

Suppress

Mol2 Path

/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/灵芝/structure/3D/ganoderic acid F.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.4470.453

Num Hacceptors

Isomeric Smiles

C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C[C@@H](C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)CC[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C

Molecule Weight

570.74

Num H Acceptors

Canonical Smiles

CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)CCC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C

Herb Alias Names

ganoderic acid F98665-15-7CLQ52DLW7VUNII-CLQ52DLW7V(6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid(12beta)-12-(acetyloxy)-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid(6R)-6-((5R,10S,12S,13R,14R,17R)-12-Acetoxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxo-heptanoic acidLanost-8-en-26-oic acid, 12-(acetyloxy)-3,7,11,15,23-pentaoxo-, (12beta)-(12.BETA.)-12-(ACETYLOXY)-3,7,11,15,23-PENTAOXOLANOST-8-EN-26-OIC ACIDLANOST-8-EN-26-OIC ACID, 12-(ACETYLOXY)-3,7,11,15,23-PENTAOXO-, (12.BETA.)-

Molecular Weight

570.280

Molecular Volume

402

Molecular Weight

516.7 g/mol570.67

Molecule Formula

C32H42O9

Molecular Formula

C32H42O9

Molecular Formula

C30H44O7C32H42O9

Molecular Formula

C30H44O7C32H42O9

Num Rotatable Bonds

Molecular Polar Surface Area

149

Fda Maximum Daily Dose (Fdamdd)

0.0320.117

Quantitative Estimate Of Drug Likeness（Qed）

0.447