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
- 27377
- Core Entity Id
- 33616
- Source Entity Count
- 1
- Preferred Name
- Neohopene
- Name En
- Pubchem Id
- 5320088
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@ @]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- CFSDWXPIIWGIDB-VMZAFBBJSA-N
- Inchi
- InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12,20-22,24-25H,9-11,13-19H2,1-8H3/t21?,22-,24?,25?,27?,28-,29?,30+/m0/s1
- Isomeric Smiles
- CC(C)C1CC[C@@H]2C1(CCC3(C2=CCC4[C@]3(CCC5[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
Neohopene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neohopene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neohopene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铁丝七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE SI QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Maidenhair Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁丝七TIE SI QIAmerican Maidenhair Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036648
Npass
NPC76014
Tcmid
25425
Pub Chem
5320088
Tcmbank
TCMBANKIN022131
Itcmdb Generated
ITX-INGREDIENT-47897DCB7E2E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12,20-22,24-25H,9-11,13-19H2,1-8H3/t21?,22-,24?,25?,27?,28-,29?,30+/m0/s1
Mol Wt
410.7300000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@
@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Mol Log P
9.054000000000002
In Ch Ikey
CFSDWXPIIWGIDB-VMZAFBBJSA-N
Tcm Name
铁丝七
Tcm Name2
TIE SI QI
Mol2 Path
/TCM_database/2003_3d_all/6213.mol2
Reference
6
Num Hdonors
0
Tcm Name En
American Maidenhair Fern
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(C)C1CC[C@@H]2C1(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1