Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27788
- Core Entity Id
- 34070
- Source Entity Count
- 1
- Preferred Name
- Nobilin
- Name En
- Pubchem Id
- 11953937
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- QFINJHBXXJQKPB-YVRWQVCISA-N
- Inchi
- InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 3.0095
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nobilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nobilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nobilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nobilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nobilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
31824-11-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
31824-11-0
Role
alias
Source
HERB_v2
Preferred
No
Name
31824-11-0
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50433432
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50433432
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50433432
Role
alias
Source
HERB_v2
Preferred
No
Name
C09518
Role
alias
Source
HERB_v2
Preferred
No
Name
C09518
Role
alias
Source
TCMBank
Preferred
No
Name
C09518
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7603
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7603
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7603
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2380798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2380798
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2380798
Role
alias
Source
TCMBank
Preferred
No
Name
Nobilin
Role
alias
Source
TCMBank
Preferred
No
Name
Q27107538
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107538
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
31824-11-0BDBM50433432C09518CHEBI:7603CHEMBL2380798Q27107538[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037174
Npass
NPC169575
Tcmid
15628
Sym Map
SMIT16870
Pub Chem
11953937
Tcmbank
TCMBANKIN021340
Etcm Ingredient
Nobilin
Itcmdb Generated
ITX-INGREDIENT-CBE5CBDA832C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1
Mol Wt
346.4230000000001
Smiles
CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C
Mol Log P
3.009500000000002
Version
v1,v2
In Ch Ikey
QFINJHBXXJQKPB-YVRWQVCISA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.473
Num Hacceptors
5
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
Canonical Smiles
CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C
Herb Alias Names
CHEBI:760331824-11-0C09518CHEMBL2380798BDBM50433432Q27107538[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.783
Quantitative Estimate Of Drug Likeness（Qed）
0.473