Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21634
- Core Entity Id
- 27232
- Source Entity Count
- 1
- Preferred Name
- Hop-21-ene
- Name En
- Pubchem Id
- 121232688
- Smiles Canonical
- CC(=C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- CBZFLMNNXKRPHN-DRTOFSRZSA-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/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.1981
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hop-21-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hop-21-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hop-21-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hop-21-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hop-21-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hop-21-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
骨碎补
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU SUI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune’s Drynaria Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1615-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1615-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132464
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132464
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80487234
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80487234
Role
alias
Source
itcmdb_public
Preferred
No
Name
J-009845
Role
alias
Source
HERB_v2
Preferred
No
Name
J-009845
Role
alias
Source
itcmdb_public
Preferred
No
Name
hop-21(22)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
hop-21(22)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
骨碎补GU SUI BUFortune’s Drynaria Rhizome(3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene1615-92-5CHEBI:132464DTXSID80487234J-009845hop-21(22)-ene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029538
Tcmid
9638
Sym Map
SMIT15784
Pub Chem
1212326881231062312310624
Tcmbank
TCMBANKIN043149
Etcm Ingredient
Hop-21-ene
Itcmdb Generated
ITX-INGREDIENT-1F6776F0D808
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1
Mol Wt
410.7300000000002
Mol Log P
9.1981
Version
v1,v2
In Ch Ikey
CBZFLMNNXKRPHN-DRTOFSRZSA-N
Suppress
0
Tcm Name
骨碎补
Tcm Name2
GU SUI BU
Mol2 Path
/TCM_database/2007_3d_all/09639.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Fortune’s Drynaria Rhizome
Drug Likeness
0.349
Num Hacceptors
0
Isomeric Smiles
CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C
Canonical Smiles
CC(=C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
Herb Alias Names
1615-92-5hop-21(22)-ene(3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chryseneDTXSID80487234CHEBI:132464J-009845
Molecular Weight
424.410
Molecular Weight
410.7 g/mol
Molecule Formula
C30H50
Molecular Formula
C31H52
Molecular Formula
C30H50
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.128
Quantitative Estimate Of Drug Likeness（Qed）
0.339