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
- 27398
- Core Entity Id
- 33640
- Source Entity Count
- 1
- Preferred Name
- Neokurarinol
- Name En
- Pubchem Id
- 102090469
- Smiles Canonical
- CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC
- Molecular Formula
- C27H34O7
- Molecular Weight
- 470.5620
- Inchikey
- KDADHLPROOOPIC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3
- Isomeric Smiles
- CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.1074
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neokurarinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neokurarinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neokurarinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neokurarinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neokurarinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
52483-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
52483-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ24
Role
alias
Source
TCMBank
Preferred
No
Name
DA-66025
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66025
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
52483-00-87-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxychromen-4-oneAC1NSZ24DA-66025
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036673
Npass
NPC277492
Tcmid
15416
Sym Map
SMIT16829
Pub Chem
102090469
Tcmbank
TCMBANKIN022740
Etcm Ingredient
Neokurarinol
Itcmdb Generated
ITX-INGREDIENT-B6835C0E20B5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3
Mol Wt
470.5620000000003
Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC
Mol Log P
5.107400000000006
Version
v1,v2
In Ch Ikey
KDADHLPROOOPIC-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.438
Num Hacceptors
7
Isomeric Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC
Canonical Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC
Herb Alias Names
52483-00-87-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-oneDA-66025
Molecular Weight
470.230
Molecular Weight
470.6 g/mol
Molecular Formula
C27H34O7
Molecular Formula
C27H34O7
Molecular Formula
C27H34O7
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.763
Quantitative Estimate Of Drug Likeness（Qed）
0.438