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
- 15853
- Core Entity Id
- 20789
- Source Entity Count
- 1
- Preferred Name
- Cyclolaudenone
- Name En
- Pubchem Id
- 21592246
- Smiles Canonical
- CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
- Molecular Formula
- C31H50O
- Molecular Weight
- 438.7400
- Inchikey
- HCUKNXBLSIDEJS-RUCUJZTOSA-N
- Inchi
- InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,28+,29-,30+,31-/m0/s1
- Isomeric Smiles
- C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.6231
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclolaudenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclolaudenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclolaudenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cyclolaudenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,8R,11S,12S,15R,16R)-15-((2R,5S)-5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2315-13-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2315-13-1
Role
alias
Source
HERB_v2
Preferred
No
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,3R,8R,11S,12S,15R,16R)-15-((2R,5S)-5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one2315-13-1鸦片YA PIANOpium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022283
Tcmid
4503
Pub Chem
21592246
Tcmbank
TCMBANKIN033672TCMBANKIN055573
Etcm Ingredient
Cyclolaudenone
Itcmdb Generated
ITX-INGREDIENT-321E34070BD5ITX-INGREDIENT-ABE33564B1D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,28+,29-,30+,31-/m0/s1
Mol Wt
438.7400000000003
Smiles
CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
Mol Log P
8.623100000000004
In Ch Ikey
HCUKNXBLSIDEJS-RUCUJZTOSA-N
Tcm Name
鸦片
Tcm Name2
YA PIAN
Mol2 Path
/TCM_database/2003_3d_all/1837.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Opium
Drug Likeness
0.393
Num Hacceptors
1
Isomeric Smiles
C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
Canonical Smiles
CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
Herb Alias Names
(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one(1S,3R,8R,11S,12S,15R,16R)-15-((2R,5S)-5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one2315-13-1
Molecular Weight
438.390
Molecular Weight
438.7 g/mol
Molecular Formula
C31H50O
Molecular Formula
C31H50O
Molecular Formula
C31H50O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.393