Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22605
- Core Entity Id
- 28311
- Source Entity Count
- 1
- Preferred Name
- Isofernene
- Name En
- Pubchem Id
- 5318564
- Smiles Canonical
- CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCCC5(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- FQCKEVJQPWDRQG-PCOLYFNBSA-N
- Inchi
- InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-21,24-25H,9-19H2,1-8H3/t21?,24?,25-,27-,28?,29-,30?/m1/s1
- Isomeric Smiles
- CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4=C3CCC5[C@@]4(CCCC5(C)C)C)C)C)C
- Cas Id
- 1750-35-2
- Ob Score
- 15.4896
- Mol Logp
- 9.1981
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isofernene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isofernene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofernene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isofernene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isofernene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5aS,11aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX0L
Role
alias
Source
TCMBank
Preferred
No
Name
isofernene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5aS,11aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chryseneAC1NSX0L
Cross References
Trusted external identifiers retained for this final record.
Cas
1750-35-2
Herb
HBIN030734
Npass
NPC303153
Tcmid
11422
Tcmsp
MOL011414
Sym Map
SMIT12320SMIT16029
Pub Chem
5318564
Tcmbank
TCMBANKIN028596
Etcm Ingredient
Isofernene
Itcmdb Generated
ITX-INGREDIENT-9DD3777FA841
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-21,24-25H,9-19H2,1-8H3/t21?,24?,25-,27-,28?,29-,30?/m1/s1
Mol Wt
410.7300000000002
Cas Id
1750-35-2
Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCCC5(C)C)C)C)C)C
Mol Log P
9.198100000000002
Version
v1,v2
In Ch Ikey
FQCKEVJQPWDRQG-PCOLYFNBSA-N
Ob Score
15.4895927715.48959315.49
Suppress
1
Num Hdonors
0
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4=C3CCC5[C@@]4(CCCC5(C)C)C)C)C)C
Molecule Weight
410.8
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCCC5(C)C)C)C)C)C
Molecular Weight
410.390
Molecular Weight
410.72
Molecule Formula
C30H50
Molecular Formula
C30H50
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1
Link Ingredient Id
12320.0
Fda Maximum Daily Dose (Fdamdd)
0.527
Quantitative Estimate Of Drug Likeness（Qed）
0.378