ITCMDBv1
IngredientID 2846

(2s,6r)-6-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

C30H42O7

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

Scalar fields from the final ingredient record.

Ingredient Id
2846
Core Entity Id
6354
Source Entity Count
1
Preferred Name
(2s,6r)-6-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Name En
Pubchem Id
10481601
Smiles Canonical
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
Molecular Formula
C30H42O7
Molecular Weight
514.6590
Inchikey
YTVGSCZIHGRVAV-YQKBFJOXSA-N
Inchi
InChI=1S/C30H42O7/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/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37)/t15-,16+,18-,19+,21+,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
Cas Id
95311-97-0
Ob Score
26.5198
Mol Logp
4.3397
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.5400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-Hydroxy-4,4,10,13,14-Pentamethyl-3,11,15-Trioxo-1,2,5,6,7,12,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]-2-Methyl-4-Oxoheptanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-Hydroxy-4,4,10,13,14-Pentamethyl-3,11,15-Trioxo-1,2,5,6,7,12,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]-2-Methyl-4-Oxoheptanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,6r)-6-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,6r)-6-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4567720
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4567720
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acidCHEMBL4567720

Cross References

Trusted external identifiers retained for this final record.

Cas
95311-97-0
Herb
HBIN006778
Npass
NPC84428
Tcmsp
MOL011184
Sym Map
SMIT12115
Pub Chem
10481601
Tcmbank
TCMBANKIN005702
Etcm Ingredient
(2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Itcmdb Generated
ITX-INGREDIENT-4C2062C746CB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H42O7/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/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37)/t15-,16+,18-,19+,21+,28+,29-,30+/m1/s1
Mol Wt
514.6590000000003
Cas Id
95311-97-0
Mol Log P
4.339700000000004
Version
v1,v2
In Ch Ikey
YTVGSCZIHGRVAV-YQKBFJOXSA-N
Ob Score
26.51978526.5197850726.52
Suppress
0
Num Hdonors
2
Drug Likeness
0.54
Num Hacceptors
6
Isomeric Smiles
C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
Molecule Weight
514.72
Canonical Smiles
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
Herb Alias Names
CHEMBL4567720
Molecular Weight
514.290
Molecular Weight
514.65
Molecular Formula
C30H42O7
Molecular Formula
C30H42O7
Molecular Formula
C30H42O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.046
Quantitative Estimate Of Drug Likeness（Qed）
0.554