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
- 15202
- Core Entity Id
- 20062
- Source Entity Count
- 1
- Preferred Name
- Corianin
- Name En
- Pubchem Id
- 137705096
- Smiles Canonical
- CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C
- Molecular Formula
- C15H18O6
- Molecular Weight
- 294.3030
- Inchikey
- IKTUZVAVHCTHSU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3
- Isomeric Smiles
- CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.6178
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Corianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
corianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4R,5R,8S,9R,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.1^{9,12.0^{2,4.0^{5,13]tetradecan-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,5R,8S,9R,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.1^{9,12.0^{2,4.0^{5,13]tetradecan-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-DIHYDROXY-13-METHYL-14-(PROP-1-EN-2-YL)-3,7,10-TRIOXAPENTACYCLO[6.4.1.1?,(1)(2).0(2),?.0?,(1)(3)]TETRADECAN-11-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-DIHYDROXY-13-METHYL-14-(PROP-1-EN-2-YL)-3,7,10-TRIOXAPENTACYCLO[6.4.1.1?,(1)(2).0(2),?.0?,(1)(3)]TETRADECAN-11-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
35481-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
35481-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6a,7b-dihydroxy-7c-methyl-8-(prop-1-en-2-yl)octahydro-3,6-methano-2,4,7-trioxacyclopenta[cd]cyclopropa[a]azulen-5(1h)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6a,7b-dihydroxy-7c-methyl-8-(prop-1-en-2-yl)octahydro-3,6-methano-2,4,7-trioxacyclopenta[cd]cyclopropa[a]azulen-5(1h)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62459
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62459
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30956884
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30956884
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00067885
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00067885
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,4R,5R,8S,9R,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.1^{9,12.0^{2,4.0^{5,13]tetradecan-11-one1,5-DIHYDROXY-13-METHYL-14-(PROP-1-EN-2-YL)-3,7,10-TRIOXAPENTACYCLO[6.4.1.1?,(1)(2).0(2),?.0?,(1)(3)]TETRADECAN-11-ONE1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one35481-77-76a,7b-dihydroxy-7c-methyl-8-(prop-1-en-2-yl)octahydro-3,6-methano-2,4,7-trioxacyclopenta[cd]cyclopropa[a]azulen-5(1h)-oneDA-62459DTXSID30956884NS00067885
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021468
Tcmid
4052
Tcm Id
5498
Pub Chem
137705096169700
Tcmbank
TCMBANKIN042832
Etcm Ingredient
Corianin
Itcmdb Generated
ITX-INGREDIENT-FAD6477594A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3
Mol Wt
294.3030000000001
Smiles
CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C
Mol Log P
-0.6178000000000003
In Ch Ikey
IKTUZVAVHCTHSU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04052.mol2
Reference
4497
Num Hdonors
2
Drug Likeness
0.381
Num Hacceptors
6
Isomeric Smiles
CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C
Canonical Smiles
CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C
Herb Alias Names
35481-77-71,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one6a,7b-dihydroxy-7c-methyl-8-(prop-1-en-2-yl)octahydro-3,6-methano-2,4,7-trioxacyclopenta[cd]cyclopropa[a]azulen-5(1h)-oneDTXSID30956884DA-62459NS00067885(1R,2S,4R,5R,8S,9R,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.1^{9,12.0^{2,4.0^{5,13]tetradecan-11-one1,5-DIHYDROXY-13-METHYL-14-(PROP-1-EN-2-YL)-3,7,10-TRIOXAPENTACYCLO[6.4.1.1?,(1)(2).0(2),?.0?,(1)(3)]TETRADECAN-11-ONE
Molecular Weight
296.130
Molecular Weight
294.3 g/mol
Molecular Formula
C15H20O6
Molecular Formula
C15H18O6
Molecular Formula
C15H18O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.499