Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21633
- Core Entity Id
- 27231
- Source Entity Count
- 1
- Preferred Name
- Hop-17(21)-ene
- Name En
- Pubchem Id
- 12310613
- Smiles Canonical
- CC(C)C1=C2CCC3(C(C2(CC1)C)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- BJFPMDGPOFJGIR-WWJAXWOYSA-N
- Inchi
- InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20,23-25H,9-19H2,1-8H3/t23-,24+,25+,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C
- Cas Id
- Ob Score
- 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
Hop-17(21)-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hop-17(21)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hop-17(21)-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hop-17(21)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海州骨碎补
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI ZHOU GU SUI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Squirrel’s Foot Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
HERB_v2
Preferred
No
Name
(5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
546-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
A'-Neogammacer-17(21)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
A'-Neogammacer-17(21)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132466
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132466
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID701397405
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID701397405
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30969858
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30969858
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海州骨碎补HAI ZHOU GU SUI BUSquirrel’s Foot Fern(5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene546-99-6A'-Neogammacer-17(21)-eneCHEBI:132466DTXCID701397405DTXSID30969858
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029537
Tcmid
9637
Pub Chem
1231061392804
Tcmbank
TCMBANKIN042042
Etcm Ingredient
Hop-17(21)-ene
Itcmdb Generated
ITX-INGREDIENT-24A8C81FC0C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20,23-25H,9-19H2,1-8H3/t23-,24+,25+,27-,28-,29+,30+/m0/s1
Mol Wt
410.7300000000002
Mol Log P
9.1981
In Ch Ikey
BJFPMDGPOFJGIR-WWJAXWOYSA-N
Tcm Name
海州骨碎补
Tcm Name2
HAI ZHOU GU SUI BU
Mol2 Path
/TCM_database/2007_3d_all/09638.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Squirrel’s Foot Fern
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C
Canonical Smiles
CC(C)C1=C2CCC3(C(C2(CC1)C)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C
Herb Alias Names
A'-Neogammacer-17(21)-ene546-99-6(5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chryseneCHEBI:132466DTXSID30969858DTXCID701397405
Molecular Weight
410.390
Molecular Weight
410.7 g/mol
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.226
Quantitative Estimate Of Drug Likeness（Qed）
0.378