Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2875
- Core Entity Id
- 6386
- Source Entity Count
- 1
- Preferred Name
- (2s)-hydroxy-3,4-dehydroneomajucin
- Name En
- Pubchem Id
- 21629990
- Smiles Canonical
- CC1C(C=C2C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
- Molecular Formula
- C15H18O7
- Molecular Weight
- 310.3020
- Inchikey
- HXUUMNXQBBQBOJ-RGUYXYRNSA-N
- Inchi
- InChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6-7,9-10,16-17,20H,4-5H2,1-2H3/t6-,7-,9-,10+,13+,14-,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1060
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Hydroxy-3,4-dehydroneomajucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-hydroxy-3,4-dehydroneomajucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-hydroxy-3,4-dehydroneomajucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-hydroxy-3,4-dehydroneomajucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL517339
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517339
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL517339
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006812
Npass
NPC10757
Tcmid
9974
Pub Chem
21629990
Tcmbank
TCMBANKIN046343
Etcm Ingredient
(2S)-Hydroxy-3,4-dehydroneomajucin
Itcmdb Generated
ITX-INGREDIENT-232645C2A158
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6-7,9-10,16-17,20H,4-5H2,1-2H3/t6-,7-,9-,10+,13+,14-,15-/m1/s1
Mol Wt
310.302
Smiles
CC1C(C=C2C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Mol Log P
-1.106
In Ch Ikey
HXUUMNXQBBQBOJ-RGUYXYRNSA-N
Mol2 Path
/TCM_database/2007_3d_all/09975.mol2
Reference
4621
Num Hdonors
3
Drug Likeness
0.384
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1[C@@H](C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
Canonical Smiles
CC1C(C=C2C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Herb Alias Names
CHEMBL517339
Molecular Weight
340.150
Molecular Weight
310.3 g/mol
Molecular Formula
C17H24O7
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.094
Quantitative Estimate Of Drug Likeness（Qed）
0.384