Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14663
- Core Entity Id
- 19464
- Source Entity Count
- 1
- Preferred Name
- Cis-dehydrocrotonin
- Name En
- Pubchem Id
- 101616216
- Smiles Canonical
- CC1CCC2C(C13CC(OC3=O)C4=COC=C4)CC(=O)C=C2C
- Molecular Formula
- C19H22O4
- Molecular Weight
- 314.3810
- Inchikey
- PHTWCRQCDPNVLQ-PITHAFQJSA-N
- Inchi
- InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15-,16+,17-,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C
- Cas Id
- Ob Score
- Mol Logp
- 3.8354
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-dehydrocrotonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-dehydrocrotonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-Dehydrocrotonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-dehydrocrotonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trans-dehydrocrotonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-dehydrocrotonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4Ar,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-dehydrocrotonin(4Ar,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020849HBIN046749
Npass
NPC90028NPC307811
Tcmid
48914892
Pub Chem
10161621610403368
Tcmbank
TCMBANKIN025257TCMBANKIN046898
Etcm Ingredient
cis-Dehydrocrotonin
Itcmdb Generated
ITX-INGREDIENT-228690390DDB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15-,16+,17-,19-/m1/s1
Mol Wt
314.381
Smiles
CC1CCC2C(C13CC(OC3=O)C4=COC=C4)CC(=O)C=C2C
Mol Log P
3.835400000000003
In Ch Ikey
PHTWCRQCDPNVLQ-PITHAFQJSA-N
Mol2 Path
/TCM_database/2007_3d_all/04893.mol2
Reference
5351
Num Hdonors
0
Drug Likeness
0.739
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C
Canonical Smiles
CC1CCC2C(C13CC(OC3=O)C4=COC=C4)CC(=O)C=C2C
Molecular Weight
314.150
Molecular Weight
314.4 g/mol
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.581