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
- 38108
- Core Entity Id
- 61921
- Source Entity Count
- 1
- Preferred Name
- 12-neohopene
- Name En
- Pubchem Id
- 13857695
- Smiles Canonical
- CC(C)C1CCC2C1(CCC3(C2=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- CFSDWXPIIWGIDB-YWMQVRGDSA-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-/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[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
12-Neohopene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-Neohopene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-neohopene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-neohopene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adiantum spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(3R,3aR,5aS,5bR,7aS,11aS,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,5aS,5bR,7aS,11aS,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:227078
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:227078
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Adiantum spp(3R,3aR,5aS,5bR,7aS,11aS,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chryseneCHEBI:227078
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000908
Npass
NPC44818
Tcmid
15398
Pub Chem
13857695
Tcmbank
TCMBANKIN044410TCMBANKIN059224
Etcm Ingredient
12-Neohopene
Itcmdb Generated
ITX-INGREDIENT-57673AA8715BITX-INGREDIENT-A87AA611A652
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-/m1/s1
Mol Wt
410.7300000000002
Smiles
CC(C)C1CCC2C1(CCC3(C2=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Mol Log P
9.054000000000002
In Ch Ikey
CFSDWXPIIWGIDB-YWMQVRGDSA-N
Tcm Name2
Adiantum spp
Mol2 Path
/TCM_database/2007_3d_all/15406.mol2
Reference
6, 1521, 2722
Num Hdonors
0
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[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
Herb Alias Names
CHEBI:227078(3R,3aR,5aS,5bR,7aS,11aS,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene
Molecular Weight
410.390
Molecular Weight
410.7 g/mol
Molecular Formula
C30H50
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.595
Quantitative Estimate Of Drug Likeness（Qed）
0.378