ITCMDBv1
IngredientID 6340

(4r)-4-[(5r,10s,13r,14r,17r)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid

C27H36O6

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6340
Core Entity Id
10226
Source Entity Count
1
Preferred Name
(4r)-4-[(5r,10s,13r,14r,17r)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
Name En
Pubchem Id
23247893
Smiles Canonical
CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Formula
C27H36O6
Molecular Weight
456.5790
Inchikey
GLUXWRYPXYKXKV-FRFVZZROSA-N
Inchi
InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/t14-,15-,18+,25+,26-,27+/m1/s1
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Cas Id
98665-18-0
Ob Score
10.0660
Mol Logp
4.3427
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.6740
Polar Surface Area
106.0000
Molecular Volume
328.0000
Alogp
3.0000

Names

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

Name
(4R)-4-[(5R,10S,13R,14R,17R)-3,7,11,15-Tetraketo-4,4,10,13,14-Pentamethyl-2,5,6,12,16,17-Hexahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(5R,10S,13R,14R,17R)-3,7,11,15-Tetraketo-4,4,10,13,14-Pentamethyl-2,5,6,12,16,17-Hexahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(5R,10S,13R,14R,17R)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4R)-4-[(5R,10S,13R,14R,17R)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-4-[(5r,10s,13r,14r,17r)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4r)-4-[(5r,10s,13r,14r,17r)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040760068
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760068
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191541
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191541
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0159697
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0159697
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201316559
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201316559
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9400
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9400
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucidenic acid F
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucidenic acid F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucidenicacid F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lucidenicacid f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lucidenicacid f
Role
preferred
Source
TCMBank
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

Aliases

Additional names normalized into the restored final schema.

(4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidAKOS040760068CHEBI:191541CS-0159697DTXSID201316559HY-N9400Lucidenic acid FLucidenicacid F灵芝(赤芝)LING ZHILucid Ganoderma

Cross References

Trusted external identifiers retained for this final record.

Cas
98665-18-0
Herb
HBIN010845HBIN033640
Npass
NPC26650
Tcmid
13024
Tcmsp
MOL011277
Sym Map
SMIT12200SMIT16350
Pub Chem
23247893134715155
Tcmbank
TCMBANKIN006685TCMBANKIN027223TCMBANKIN038859
Etcm Ingredient
(4R)-4-[(5R,10S,13R,14R,17R)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acidLucidenic acid F
Itcmdb Generated
ITX-INGREDIENT-059E2E885986ITX-INGREDIENT-30EB717F57E8ITX-INGREDIENT-62564D88FD4E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/t14-,15-,18+,25+,26-,27+/m1/s1
Mol Wt
456.5790000000003
Cas Id
98665-18-0
Smiles
CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
37 Flag
37
C Count
27
Mol Log P
4.342700000000004
N Count
0
O Count
6
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GLUXWRYPXYKXKV-FRFVZZROSA-N
Ob Score
10.06610.06630310.06630303
Suppress
0
Tcm Name
灵芝(赤芝)
Tcm Name2
LING ZHI
Mol2 Path
/TCM_database/2007_3d_all/13030.mol2
Reference
660, 4737
Num Hdonors
1
Tcm Name En
Lucid Ganoderma
Num H Donors
1
Drug Likeness
0.674
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Molecule Weight
456.63
Num H Acceptors
6
Canonical Smiles
CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
Lucidenic acid F(4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidCHEBI:191541DTXSID201316559HY-N9400AKOS040760068CS-0159697
Molecular Weight
456.250
Molecular Volume
328
Molecular Weight
456.57
Molecular Formula
C27H36O6
Molecular Formula
C27H36O6
Molecular Formula
C27H36O6
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
106
Fda Maximum Daily Dose (Fdamdd)
0.165
Quantitative Estimate Of Drug Likeness（Qed）
0.674