Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22665
- Core Entity Id
- 28378
- Source Entity Count
- 1
- Preferred Name
- Isohop-22-(29)-ene
- Name En
- Pubchem Id
- 12309248
- Smiles Canonical
- CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- HHXYJYBYNZMZKX-CMCGXILPSA-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/h21-25H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[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
- Cas Id
- Ob Score
- 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
Isohop-22-(29)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isohop-22-(29)-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isohop-22-(29)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isohop-22-(29)-ene
Role
preferred
Source
TCMBank
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
Aliases
Additional names normalized into the restored final schema.
海州骨碎补HAI ZHOU GU SUI BUSquirrel’s Foot Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030808
Tcmid
11454
Pub Chem
12309248
Tcmbank
TCMBANKIN030685
Etcm Ingredient
Isohop-22-(29)-ene
Itcmdb Generated
ITX-INGREDIENT-50B409F503CCITX-INGREDIENT-7AF7E5322DBE
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/h21-25H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,27-,28-,29+,30+/m0/s1
Mol Wt
410.7300000000002
Mol Log P
9.054000000000002
In Ch Ikey
HHXYJYBYNZMZKX-CMCGXILPSA-N
Tcm Name
海州骨碎补
Tcm Name2
HAI ZHOU GU SUI BU
Mol2 Path
/TCM_database/2007_3d_all/11457.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Squirrel’s Foot Fern
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(=C)[C@@H]1CC[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
Canonical Smiles
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Molecular Weight
410.390
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.185
Quantitative Estimate Of Drug Likeness（Qed）
0.378