ITCMDBv1
IngredientID 17777

(e,4s,6r)-4-hydroxy-2-methyl-6-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

C30H44O8

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: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17777
Core Entity Id
22931
Source Entity Count
1
Preferred Name
(e,4s,6r)-4-hydroxy-2-methyl-6-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Name En
Pubchem Id
10721020
Smiles Canonical
CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
Molecular Formula
C30H44O8
Molecular Weight
532.6740
Inchikey
SFQSUCWHIWDMMD-CTKNUVLNSA-N
Inchi
InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1
Isomeric Smiles
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C
Cas Id
294674-12-7
Ob Score
18.5609
Mol Logp
2.8142
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.3390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(E,4S,6R)-4-Hydroxy-2-Methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-Trihydroxy-4,4,10,13,14-Pentamethyl-11,15-Dioxo-2,3,5,6,7,12,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Hept-2-Enoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,4S,6R)-4-Hydroxy-2-Methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-Trihydroxy-4,4,10,13,14-Pentamethyl-11,15-Dioxo-2,3,5,6,7,12,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Hept-2-Enoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e,4s,6r)-4-hydroxy-2-methyl-6-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e,4s,6r)-4-hydroxy-2-methyl-6-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E,4S,6R)-4-hydroxy-2-methyl-6-((3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,4S,6R)-4-hydroxy-2-methyl-6-((3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
294674-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
294674-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183579
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183579
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201316561
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201316561
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganoderic acid I.
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganoderic acid I.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganoderic acid eta
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganoderic acid eta
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E,4S,6R)-4-hydroxy-2-methyl-6-((3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-2-enoic acid(E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid294674-12-7CHEBI:183579DTXSID201316561Ganoderic acid I.Ganoderic acid eta

Cross References

Trusted external identifiers retained for this final record.

Cas
294674-12-7
Herb
HBIN024714
Tcmsp
MOL011192
Sym Map
SMIT12123
Pub Chem
10721020
Tcmbank
TCMBANKIN031532
Etcm Ingredient
(E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Itcmdb Generated
ITX-INGREDIENT-F9F41A97401F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1
Mol Wt
532.6740000000003
Cas Id
294674-12-7
Mol Log P
2.814200000000001
Version
v1,v2
In Ch Ikey
SFQSUCWHIWDMMD-CTKNUVLNSA-N
Ob Score
18.56094118.5609414218.561
Suppress
0
Num Hdonors
5
Drug Likeness
0.339
Num Hacceptors
7
Isomeric Smiles
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C
Molecule Weight
532.74
Canonical Smiles
CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
Herb Alias Names
Ganoderic acid eta294674-12-7Ganoderic acid I.(E,4S,6R)-4-hydroxy-2-methyl-6-((3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-2-enoic acidCHEBI:183579DTXSID201316561
Molecular Weight
532.300
Molecular Weight
532.67
Molecular Formula
C30H44O8
Molecular Formula
C30H44O8
Molecular Formula
C30H44O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.242
Quantitative Estimate Of Drug Likeness（Qed）
0.473