IngredientID 19817

Ganoderiol d

C30H48O5

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Herb: 2Ingredient: 1Target: 5Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19817
Core Entity Id: 25208
Source Entity Count: 1
Preferred Name: Ganoderiol d
Name En
Pubchem Id: 139585300
Smiles Canonical: CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Formula: C30H48O5
Molecular Weight: 488.7090
Inchikey: NAETYGPWGSNZTO-UHFFFAOYSA-N
Inchi: InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3
Isomeric Smiles: CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
Cas Id: 114567-45-2
Ob Score: 25.4550
Mol Logp: 5.0043
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 6
Drug Likeness: 0.4890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ganoderiol D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganoderiol D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ganoderiol d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ganoderiol d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ganoderiol D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

Role

alias

Source

HERB_v2

Preferred

Name

114567-45-2

Role

alias

Source

itcmdb_public

Preferred

Name

114567-45-2

Role

alias

Source

HERB_v2

Preferred

Name

24,25,26-Tetrahydroxy-8-lanostene-3,7-dione

Role

alias

Source

HERB_v2

Preferred

Name

24,25,26-Tetrahydroxy-8-lanostene-3,7-dione

Role

alias

Source

itcmdb_public

Preferred

Name

3a,6,6,9a,11a-pentamethyl-1-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthrene-4,7-dione

Role

alias

Source

itcmdb_public

Preferred

Name

3a,6,6,9a,11a-pentamethyl-1-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthrene-4,7-dione

Role

alias

Source

HERB_v2

Preferred

Name

4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

Role

alias

Source

HERB_v2

Preferred

Name

4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

Role

alias

Source

itcmdb_public

Preferred

Name

4,4,10,13,14-pentamethyl-17-[(5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

Role

alias

Source

TCMBank

Preferred

Name

AC1NSVQG

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:183538

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:183538

Role

alias

Source

HERB_v2

Preferred

Name

ganoderiol d

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione114567-45-224,25,26-Tetrahydroxy-8-lanostene-3,7-dione3a,6,6,9a,11a-pentamethyl-1-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthrene-4,7-dione4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione4,4,10,13,14-pentamethyl-17-[(5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dioneAC1NSVQGCHEBI:183538

Cross References

Trusted external identifiers retained for this final record.

Cas

114567-45-2

Herb

HBIN027289

Tcmid

8183

Tcmsp

MOL011233

Sym Map

SMIT12161SMIT15491

Pub Chem

1395853001560226115602262

Tcmbank

TCMBANKIN042711

Etcm Ingredient

Ganoderiol D

Itcmdb Generated

ITX-INGREDIENT-FDEFB1FD7DD2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3

Mol Wt

488.7090000000004

Cas Id

114567-45-2

Smiles

CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

Mol Log P

5.004300000000005

Version

v1,v2

In Ch Ikey

NAETYGPWGSNZTO-UHFFFAOYSA-N

Ob Score

25.45525.45540425.45540435

Suppress

Mol2 Path

/TCM_database/2003_3d_all/3240.mol2

Reference

387

Num Hdonors

Drug Likeness

0.489

Num Hacceptors

Isomeric Smiles

CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

Molecule Weight

488.78

Canonical Smiles

CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

Herb Alias Names

114567-45-24,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dioneCHEBI:18353824,25,26-Tetrahydroxy-8-lanostene-3,7-dione3a,6,6,9a,11a-pentamethyl-1-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthrene-4,7-dione

Molecular Weight

488.350

Molecular Weight

488.7

Molecule Formula

C30H48O5

Molecular Formula

C30H48O5

Molecular Formula

C30H48O5

Molecular Formula

C30H48O5

Num Rotatable Bonds

Link Ingredient Id

12161.0

Fda Maximum Daily Dose (Fdamdd)

0.492

Quantitative Estimate Of Drug Likeness（Qed）

0.489