Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19198
- Core Entity Id
- 24519
- Source Entity Count
- 1
- Preferred Name
- Filicene
- Name En
- Pubchem Id
- 12309888
- Smiles Canonical
- CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- KETZXRQFCKBMKO-GAOOKYTESA-N
- Inchi
- InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1
- Isomeric Smiles
- CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)C)C
- Cas Id
- 2472-29-9
- Ob Score
- 6.8149
- Mol Logp
- 9.0540
- 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
Filicene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Filicene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Filicene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Filicene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Filicene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R,3aR,5aR,5bS,7aS,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,5aR,5bS,7aS,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),17I+/-,18I(2))-5,9,13,17-Tetramethyl-Aa(2)-neo-24,25,26,28-tetranorgammacer-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),17I+/-,18I(2))-5,9,13,17-Tetramethyl-Aa(2)-neo-24,25,26,28-tetranorgammacer-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2472-29-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2472-29-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201118038
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201118038
Role
alias
Source
HERB_v2
Preferred
No
Name
filicene
Role
alias
Source
TCMBank
Preferred
No
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Male Fern Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3aR,5aR,5bS,7aS,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene(5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),17I+/-,18I(2))-5,9,13,17-Tetramethyl-Aa(2)-neo-24,25,26,28-tetranorgammacer-3-ene2472-29-9DTXSID201118038贯众GUAN ZHONGMale Fern Rhizome
Cross References
Trusted external identifiers retained for this final record.
Cas
2472-29-9
Herb
HBIN026494
Npass
NPC51036
Tcmid
7795
Tcmsp
MOL002627
Sym Map
SMIT04838
Pub Chem
12309888
Tcmbank
TCMBANKIN014140TCMBANKIN052773
Etcm Ingredient
Filicene
Itcmdb Generated
ITX-INGREDIENT-28BEAA1E70B6ITX-INGREDIENT-AEE46836A5BA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1
Mol Wt
410.7300000000002
Cas Id
2472-29-9
Smiles
CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)C)C
Mol Log P
9.054000000000002
Version
v1
In Ch Ikey
KETZXRQFCKBMKO-GAOOKYTESA-N
Ob Score
6.8149237346.8149246.815
Suppress
0
Tcm Name
贯众
Tcm Name2
GUAN ZHONG
Mol2 Path
/TCM_database/2003_3d_all/3080.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Male Fern Rhizome
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)C)C
Molecule Weight
410.8
Canonical Smiles
CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)C)C
Herb Alias Names
2472-29-9DTXSID201118038(3R,3aR,5aR,5bS,7aS,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene(5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),17I+/-,18I(2))-5,9,13,17-Tetramethyl-Aa(2)-neo-24,25,26,28-tetranorgammacer-3-ene
Molecular Weight
410.390
Molecular Weight
410.72
Molecular Formula
C30H50
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.570
Quantitative Estimate Of Drug Likeness（Qed）
0.378