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
- 8716
- Core Entity Id
- 12857
- Source Entity Count
- 1
- Preferred Name
- (+)-8,9-dihydrostepharine
- Name En
- Pubchem Id
- 13819281
- Smiles Canonical
- COC1=C(C2=C3C(CC24CCC(=O)C=C4)NCCC3=C1)OC
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.3700
- Inchikey
- WQKRIBXUPQCEGV-ACJLOTCBSA-N
- Inchi
- InChI=1S/C18H21NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3,6,9,13,19H,4-5,7-8,10H2,1-2H3/t13-,18+/m1/s1
- Isomeric Smiles
- COC1=C(C2=C3[C@@H](C[C@]24CCC(=O)C=C4)NCCC3=C1)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4512
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-8,9-Dihydrostepharine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-8,9-dihydrostepharine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-8,9-dihydrostepharine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-8,9-dihydrostepharine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013591
Npass
NPC72184
Tcmid
5718
Pub Chem
13819281
Tcmbank
TCMBANKIN048486
Etcm Ingredient
(+)-8,9-Dihydrostepharine
Itcmdb Generated
ITX-INGREDIENT-2EBB2730A534
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H21NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3,6,9,13,19H,4-5,7-8,10H2,1-2H3/t13-,18+/m1/s1
Mol Wt
299.37
Smiles
COC1=C(C2=C3C(CC24CCC(=O)C=C4)NCCC3=C1)OC
Mol Log P
2.451200000000001
In Ch Ikey
WQKRIBXUPQCEGV-ACJLOTCBSA-N
Mol2 Path
/TCM_database/2007_3d_all/05719.mol2
Reference
3092
Num Hdonors
1
Drug Likeness
0.911
Num Hacceptors
4
Isomeric Smiles
COC1=C(C2=C3[C@@H](C[C@]24CCC(=O)C=C4)NCCC3=C1)OC
Canonical Smiles
COC1=C(C2=C3C(CC24CCC(=O)C=C4)NCCC3=C1)OC
Molecular Weight
299.150
Molecular Weight
299.4 g/mol
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.911