Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33706
- Core Entity Id
- 40661
- Source Entity Count
- 1
- Preferred Name
- Spicaledonine
- Name En
- Pubchem Id
- 14446182
- Smiles Canonical
- CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H49NO10
- Molecular Weight
- 667.7960
- Inchikey
- XYWMVQVOXQGCCB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3
- Isomeric Smiles
- CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9647
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spicaledonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spicaledonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spicaledonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spicaledonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
spicaledonine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044508
Tcmid
20141
Sym Map
SMIT17774
Pub Chem
14446182
Tcmbank
TCMBANKIN018050
Etcm Ingredient
Spicaledonine
Itcmdb Generated
ITX-INGREDIENT-BCA9E40B5179
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3
Mol Wt
667.7960000000002
Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C
Mol Log P
3.964700000000003
Version
v1,v2
In Ch Ikey
XYWMVQVOXQGCCB-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.244
Num Hacceptors
11
Isomeric Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C
Molecular Weight
667.340
Molecular Weight
667.8 g/mol
Molecular Formula
C37H49NO10
Molecular Formula
C37H49NO10
Molecular Formula
C37H49NO10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.281
Quantitative Estimate Of Drug Likeness（Qed）
0.244