Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27376
- Core Entity Id
- 33615
- Source Entity Count
- 1
- Preferred Name
- Neohopadiene
- Name En
- Pubchem Id
- 5320087
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(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
- C30H48
- Molecular Weight
- 408.7140
- Inchikey
- UIYGWCYYBGLGBF-WFDPDZBBSA-N
- Inchi
- InChI=1S/C30H48/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/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21?,24?,25?,27?,28-,29?,30+/m0/s1
- Isomeric Smiles
- CC(C)C1CCC2=C3C=CC4[C@]5(CCCC(C5CC[C@]4(C3(CCC12C)C)C)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.9741
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neohopadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neohopadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neohopadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neohopadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neohopadiene
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
HBIN036647
Npass
NPC121967
Tcmid
25426
Sym Map
SMIT18860
Pub Chem
5320087
Tcmbank
TCMBANKIN034870
Etcm Ingredient
Neohopadiene
Itcmdb Generated
ITX-INGREDIENT-1D19C9BEDBFBITX-INGREDIENT-5BF25C65763C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48/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/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21?,24?,25?,27?,28-,29?,30+/m0/s1
Mol Wt
408.7140000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(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
8.974100000000002
Version
v1,v2
In Ch Ikey
UIYGWCYYBGLGBF-WFDPDZBBSA-N
Suppress
0
Tcm Name
铁丝七
Tcm Name2
TIE SI QI
Mol2 Path
/TCM_database/2003_3d_all/6212.mol2
Reference
6
Num Hdonors
0
Tcm Name En
American Maidenhair Fern
Drug Likeness
0.406
Num Hacceptors
0
Isomeric Smiles
CC(C)C1CCC2=C3C=CC4[C@]5(CCCC(C5CC[C@]4(C3(CCC12C)C)C)(C)C)C
Canonical Smiles
CC(C)C1CCC2=C3C=CC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C
Molecular Weight
408.380
Molecular Formula
C30H48
Molecular Formula
C30H48
Molecular Formula
C30H48
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.854
Quantitative Estimate Of Drug Likeness（Qed）
0.406