Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27497
- Core Entity Id
- 33751
- Source Entity Count
- 1
- Preferred Name
- Neridienone a
- Name En
- Pubchem Id
- 100630
- Smiles Canonical
- CC(=O)C1=CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C
- Molecular Formula
- C21H26O3
- Molecular Weight
- 326.4360
- Inchikey
- UYGZZVKOVWATFR-GGLFOPPFSA-N
- Inchi
- InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
- Isomeric Smiles
- CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C
- Cas Id
- 53823-05-5
- Ob Score
- 30.9578
- Mol Logp
- 3.3904
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neridienone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
NERIDIENONE A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
NERIDIENONE A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neridienone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neridienone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neridienone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta(a)phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8R,9S,10R,12R,13S,14S)-17-ethanoyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
12-beta-Hydroxypregna-4,6,16-triene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
12-beta-Hydroxypregna-4,6,16-triene-3,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-beta-Hydroxypregna-4,6,16-triene-3,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
12beta-hydroxypregna-4,6,16-triene-3,20-dienone
Role
alias
Source
HERB_v2
Preferred
No
Name
12beta-hydroxypregna-4,6,16-triene-3,20-dienone
Role
alias
Source
itcmdb_public
Preferred
No
Name
53823-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
53823-05-5
Role
alias
Source
TCMBank
Preferred
No
Name
53823-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80202106
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80202106
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 334384
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 334384
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC334384
Role
alias
Source
TCMBank
Preferred
No
Name
Neridienon A
Role
alias
Source
HERB_v2
Preferred
No
Name
Neridienon A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
neridienone a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta(a)phenanthren-3-one(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one(8R,9S,10R,12R,13S,14S)-17-ethanoyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one12-beta-Hydroxypregna-4,6,16-triene-3,20-dione12beta-hydroxypregna-4,6,16-triene-3,20-dienone53823-05-5DTXSID80202106NSC 334384NSC334384Neridienon APregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-
Cross References
Trusted external identifiers retained for this final record.
Cas
53823-05-5
Herb
HBIN036785
Npass
NPC134826
Tcmid
15484
Tcmsp
MOL005692
Sym Map
SMIT07416
Pub Chem
100630
Tcmbank
TCMBANKIN045254
Etcm Ingredient
NERIDIENONE A
Itcmdb Generated
ITX-INGREDIENT-3A79CB7F1060
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
Mol Wt
326.4360000000001
Cas Id
53823-05-5
Smiles
CC(=O)C1=CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C
Mol Log P
3.390400000000002
Version
v1,v2
In Ch Ikey
UYGZZVKOVWATFR-GGLFOPPFSA-N
Ob Score
30.9577935730.95779430.958
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/15493.mol2
Reference
2643, 2644, 2645
Num Hdonors
1
Drug Likeness
0.803
Num Hacceptors
3
Isomeric Smiles
CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C
Molecule Weight
326.47
Canonical Smiles
CC(=O)C1=CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C
Herb Alias Names
53823-05-5(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-oneNSC 334384DTXSID8020210612-beta-Hydroxypregna-4,6,16-triene-3,20-dionePregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-Neridienon A(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta(a)phenanthren-3-one12beta-hydroxypregna-4,6,16-triene-3,20-dienone
Molecular Weight
326.190
Molecular Weight
326.43
Molecular Formula
C21H26O3
Molecular Formula
C21H26O3
Molecular Formula
C21H26O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.736
Quantitative Estimate Of Drug Likeness（Qed）
0.802