Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37588
- Core Entity Id
- 56736
- Source Entity Count
- 1
- Preferred Name
- 11,13(18)-neohopadiene
- Name En
- Pubchem Id
- 12444932
- Smiles Canonical
- CC(C)C1CCC2=C3C=CC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C
- Molecular Formula
- C30H48
- Molecular Weight
- 408.7140
- Inchikey
- UIYGWCYYBGLGBF-ZNABNZNXSA-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-/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CCC2=C3C=C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)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
11,13(18)-Neohopadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11,13(18)-neohopadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11,13(18)-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
Name
(5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b-dodecahydrocyclopenta[a]chrysene
Role
alias
Source
TCMBank
Preferred
No
Name
11,13(18)-neohopadiene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ1J
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁丝七TIE SI QIAmerican Maidenhair Fern(5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b-dodecahydrocyclopenta[a]chryseneAC1NSZ1J
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000259
Tcmid
15397
Pub Chem
12444932
Tcmbank
TCMBANKIN042083TCMBANKIN059219
Itcmdb Generated
ITX-INGREDIENT-44FAE9EA0C54
Attributes
Merged source attributes and domain-specific metadata.
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-/m1/s1
Mol Wt
408.7140000000002
Smiles
CC(C)C1CCC2=C3C=CC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C
Mol Log P
8.974100000000002
In Ch Ikey
UIYGWCYYBGLGBF-ZNABNZNXSA-N
Tcm Name
铁丝七
Tcm Name2
TIE SI QI
Mol2 Path
/TCM_database/2007_3d_all/15405.mol2
Reference
6, 1521
Num Hdonors
0
Tcm Name En
American Maidenhair Fern
Drug Likeness
0.406
Num Hacceptors
0
Isomeric Smiles
CC(C)[C@H]1CCC2=C3C=C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C
Canonical Smiles
CC(C)C1CCC2=C3C=CC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C
Molecular Formula
C30H48
Molecular Formula
C30H48
Num Rotatable Bonds
1