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
- 27800
- Core Entity Id
- 34083
- Source Entity Count
- 1
- Preferred Name
- Nodakenetin acetate
- Name En
- Pubchem Id
- 6708816
- Smiles Canonical
- CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
- Molecular Formula
- C16H16O5
- Molecular Weight
- 288.2990
- Inchikey
- XBEFQTHUADKZEH-AWEZNQCLSA-N
- Inchi
- InChI=1S/C16H16O5/c1-9(17)21-16(2,3)14-7-11-6-10-4-5-15(18)20-12(10)8-13(11)19-14/h4-6,8,14H,7H2,1-3H3/t14-/m0/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 2.4382
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodakenetin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nodakenetin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nodakenetin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nodakenetin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
岩椒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Chinaure
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003365
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003365
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_004566
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_004566
Role
alias
Source
itcmdb_public
Preferred
No
Name
MARMESIN ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MARMESIN ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000942
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000942
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001212
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001212
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001643
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001643
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001784
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001784
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000427
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000427
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001518
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_001518
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
岩椒草YAN JIAO CAOWhite Chinaure2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetateBSPBio_003365KBio2_004566MARMESIN ACETATESpecPlus_000942Spectrum2_001212Spectrum3_001643Spectrum4_001784Spectrum5_000427Spectrum_001518
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037194
Tcmid
15637
Pub Chem
6708816
Tcmbank
TCMBANKIN050127
Etcm Ingredient
Nodakenetin acetate
Itcmdb Generated
ITX-INGREDIENT-DFC054558658
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)14-7-11-6-10-4-5-15(18)20-12(10)8-13(11)19-14/h4-6,8,14H,7H2,1-3H3/t14-/m0/s1
Mol Wt
288.299
Mol Log P
2.4382
In Ch Ikey
XBEFQTHUADKZEH-AWEZNQCLSA-N
Tcm Name
岩椒草
Tcm Name2
YAN JIAO CAO
Mol2 Path
/TCM_database/2007_3d_all/15646.mol2
Reference
2495
Num Hdonors
0
Tcm Name En
White Chinaure
Drug Likeness
0.627
Num Hacceptors
5
Isomeric Smiles
CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Canonical Smiles
CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Herb Alias Names
MARMESIN ACETATE2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetateKBio2_004566Spectrum_001518SpecPlus_000942Spectrum2_001212Spectrum3_001643Spectrum4_001784Spectrum5_000427BSPBio_003365
Molecular Weight
288.100
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.870
Quantitative Estimate Of Drug Likeness（Qed）
0.627