Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33591
- Core Entity Id
- 40530
- Source Entity Count
- 1
- Preferred Name
- (s)-onitisin
- Name En
- Pubchem Id
- 46849086
- Smiles Canonical
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)CO)O)C)CCO
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- DKTHZTCRZGYKCV-HNNXBMFYSA-N
- Inchi
- InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1
- Isomeric Smiles
- CC1=C(C(=C(C2=C1C(=O)[C@](C2)(C)CO)O)C)CCO
- Cas Id
- Ob Score
- Mol Logp
- 1.2812
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-Onitisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-onitisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-onitisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
碗蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scabrous Boulder Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymet hyl)-2,5,7-trimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymet hyl)-2,5,7-trimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxypterosin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxypterosin A
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762147
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762147
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023336
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023336
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9992
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9992
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3134
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3134
Role
alias
Source
HERB_v2
Preferred
No
Name
Onitisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Onitisin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
碗蕨WAN JUEScabrous Boulder Fern(2S)-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymet hyl)-2,5,7-trimethyl-, (-)-4-Hydroxypterosin AAKOS040762147CS-0023336FS-9992HY-N3134Onitisin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044339
Tcmid
16092
Pub Chem
46849086
Tcmbank
TCMBANKIN042457
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1
Mol Wt
264.3209999999999
Mol Log P
1.281239999999999
In Ch Ikey
DKTHZTCRZGYKCV-HNNXBMFYSA-N
Tcm Name
碗蕨
Tcm Name2
WAN JUE
Mol2 Path
/TCM_database/2007_3d_all/16102.mol2
Reference
1521, 2929, 2930, 2931
Num Hdonors
3
Tcm Name En
Scabrous Boulder Fern
Drug Likeness
0.768
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=C(C2=C1C(=O)[C@](C2)(C)CO)O)C)CCO
Canonical Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)CO)O)C)CCO
Herb Alias Names
Onitisin(2S)-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one4-Hydroxypterosin AHY-N3134AKOS040762147FS-9992CS-00233361H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymet hyl)-2,5,7-trimethyl-, (-)-
Molecular Formula
C15H20O4
Num Rotatable Bonds
3