Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37279
- Core Entity Id
- 44642
- Source Entity Count
- 1
- Preferred Name
- Zoapatanol
- Name En
- Pubchem Id
- 5281402
- Smiles Canonical
- CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C
- Molecular Formula
- C20H34O4
- Molecular Weight
- 338.4880
- Inchikey
- XRDHAXIOHKTIGF-JECBFZOVSA-N
- Inchi
- InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5669
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zoapatanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zoapatanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zoapatanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
zoapatanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-NONEN-5-ONE, 9-(3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-, (2S-(2.ALPHA.(S*),3.BETA.,6E))-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-NONEN-5-ONE, 9-(3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-, (2S-(2.ALPHA.(S*),3.BETA.,6E))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
71117-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
71117-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
89116-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
89116-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-((2S,3R,6E)-3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-2-NONEN-5-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-((2S,3R,6E)-3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-2-NONEN-5-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4701586
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4701586
Role
alias
Source
itcmdb_public
Preferred
No
Name
P0VJ4U8VQU
Role
alias
Source
itcmdb_public
Preferred
No
Name
P0VJ4U8VQU
Role
alias
Source
HERB_v2
Preferred
No
Name
ZOAPATANOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ZOAPATANOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zoapathnol
Role
alias
Source
HERB_v2
Preferred
No
Name
Zoapathnol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one3-NONEN-5-ONE, 9-(3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-, (2S-(2.ALPHA.(S*),3.BETA.,6E))-71117-51-689116-68-79-((2S,3R,6E)-3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-2-NONEN-5-ONEBRN 4701586P0VJ4U8VQUZOAPATANOL [MI]Zoapathnol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN049044
Tcmid
23005
Pub Chem
5281402
Tcmbank
TCMBANKIN047899
Etcm Ingredient
Zoapatanol
Itcmdb Generated
ITX-INGREDIENT-96C7A03337AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1
Mol Wt
338.4880000000001
Smiles
CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C
Mol Log P
3.566900000000003
In Ch Ikey
XRDHAXIOHKTIGF-JECBFZOVSA-N
Mol2 Path
/TCM_database/2007_3d_all/23021.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.664
Num Hacceptors
4
Isomeric Smiles
C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C
Canonical Smiles
CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C
Herb Alias Names
ZOAPATANOL [MI]P0VJ4U8VQU71117-51-6Zoapathnol(6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-oneBRN 47015863-NONEN-5-ONE, 9-(3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-, (2S-(2.ALPHA.(S*),3.BETA.,6E))-89116-68-79-((2S,3R,6E)-3-HYDROXY-6-(2-HYDROXYETHYLIDENE)-2-METHYL-2-OXEPANYL)-2,6-DIMETHYL-2-NONEN-5-ONE
Molecular Weight
338.250
Molecular Weight
338.5 g/mol
Molecular Formula
C20H34O4
Molecular Formula
C20H34O4
Molecular Formula
C20H34O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.175
Quantitative Estimate Of Drug Likeness（Qed）
0.664