ITCMDBv1
IngredientID 7204

Ganodermanontriol

C30H48O4

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Herb: 3Ingredient: 1Target: 3Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7204
Core Entity Id
11189
Source Entity Count
1
Preferred Name
Ganodermanontriol
Name En
Pubchem Id
137704934
Smiles Canonical
CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
KASALCUNLBTNAA-LIPCCPSCSA-N
Inchi
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1
Isomeric Smiles
C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Cas Id
106518-63-2
Ob Score
28.9170
Mol Logp
5.6013
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.4700
Polar Surface Area
78.0000
Molecular Volume
349.0000
Alogp
5.0000

Names

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

Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(1R,4S,5R)-4,5,6-Trihydroxy-1,5-Dimethylhexyl]-1,2,5,6,12,15,16,17-Octahydrocyclopenta[A]Phenanthren-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ganodermanontriol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(1R,4S,5R)-4,5,6-Trihydroxy-1,5-Dimethylhexyl]-1,2,5,6,12,15,16,17-Octahydrocyclopenta[A]Phenanthren-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S,5R)-4,5,6-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S,5R)-4,5,6-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-17-[(1r,4s,5r)-4,5,6-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-17-[(1r,4s,5r)-4,5,6-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ganodermanontriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ganodermanontriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ganodermanontriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ganodermanontriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ganodermanontriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
灵芝(赤芝)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LING ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lucid Ganoderma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Ganodermanontriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S,5R)-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methyl-heptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
106518-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
106518-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
26-Hydroxyganodermanondiol
Role
alias
Source
HERB_v2
Preferred
No
Name
26-Hydroxyganodermanondiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6NB33MKR8F
Role
alias
Source
itcmdb_public
Preferred
No
Name
6NB33MKR8F
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68858
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68858
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1915763
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1915763
Role
alias
Source
HERB_v2
Preferred
No
Name
GNDT Triterpene
Role
alias
Source
itcmdb_public
Preferred
No
Name
GNDT Triterpene
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganodermanontriol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(1R,4S,5R)-4,5,6-Trihydroxy-1,5-Dimethylhexyl]-1,2,5,6,12,15,16,17-Octahydrocyclopenta[A]Phenanthren-3-One灵芝(赤芝)LING ZHILucid Ganoderma(+)-Ganodermanontriol(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-3-one(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S,5R)-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methyl-heptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one106518-63-226-Hydroxyganodermanondiol6NB33MKR8FCHEBI:68858CHEMBL1915763GNDT Triterpene

Cross References

Trusted external identifiers retained for this final record.

Cas
106518-63-2
Hit
C0725
Herb
HBIN011893HBIN027302
Npass
NPC44181
Tcmid
8188
Tcmsp
MOL011242
Sym Map
SMIT12169SMIT15495
Pub Chem
1377049341461563613001811668355297317775596326
Tcmbank
TCMBANKIN011809TCMBANKIN045864
Etcm Ingredient
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S,5R)-4,5,6-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-oneGanodermanontriol
Itcmdb Generated
ITX-INGREDIENT-7D00C351A734ITX-INGREDIENT-A2DEC709854D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1
Mol Wt
472.7100000000004
Cas Id
106518-63-2
37 Flag
37
C Count
29
Mol Log P
5.601300000000007
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KASALCUNLBTNAA-LIPCCPSCSA-N
Ob Score
28.91728.9174528.91745044
Suppress
0
Tcm Name
灵芝(赤芝)
Tcm Name2
LING ZHI
Mol2 Path
/TCM_database/2007_3d_all/08189.mol2
Reference
2235, 4204
Num Hdonors
3
Tcm Name En
Lucid Ganoderma
Num H Donors
3
Drug Likeness
0.47
Num Hacceptors
4
Isomeric Smiles
C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Molecule Weight
472.78
Num H Acceptors
4
Canonical Smiles
CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
Ganodermanontriol106518-63-226-Hydroxyganodermanondiol(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-oneCHEMBL1915763CHEBI:68858(+)-Ganodermanontriol6NB33MKR8FGNDT Triterpene(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-3-one
Molecular Weight
458.340472.360
Molecular Volume
349
Molecular Weight
472.7472.7 g/mol
Molecule Formula
C30H48O4
Molecular Formula
C29H46O4C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.8890.904
Quantitative Estimate Of Drug Likeness（Qed）
0.4700.510