Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33420
- Core Entity Id
- 40338
- Source Entity Count
- 1
- Preferred Name
- Sinomontanine d
- Name En
- Pubchem Id
- 5321327
- Smiles Canonical
- CCN1CC2(C(CC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)O)O)O
- Molecular Formula
- C22H35NO8
- Molecular Weight
- 441.5210
- Inchikey
- YLPLJXCDPFFWJQ-RNVSZQCMSA-N
- Inchi
- InChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10?,11-,12?,13+,14?,15?,16?,17?,18+,19-,20?,21?,22-/m0/s1
- Isomeric Smiles
- CCN1C[C@]2([C@H]3C[C@@]4(C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O)O
- Cas Id
- Ob Score
- 14.0469
- Mol Logp
- -2.1699
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sinomontanine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinomontanine D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinomontanine D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinomontanine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinomontanine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinomontanine d
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044112
Npass
NPC193486
Tcmid
19940
Tcmsp
MOL000626
Sym Map
SMIT03181
Pub Chem
5321327
Tcmbank
TCMBANKIN030941
Etcm Ingredient
Sinomontanine D
Itcmdb Generated
ITX-INGREDIENT-25E9D4E60C67
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10?,11-,12?,13+,14?,15?,16?,17?,18+,19-,20?,21?,22-/m0/s1
Mol Wt
441.5210000000001
Smiles
CCN1CC2(C(CC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)O)O)O
Mol Log P
-2.169899999999996
Version
v1,v2
In Ch Ikey
YLPLJXCDPFFWJQ-RNVSZQCMSA-N
Ob Score
14.04688414.0468841314.047
Suppress
0
Num Hdonors
6
Drug Likeness
0.288
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@]2([C@H]3C[C@@]4(C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O)O
Molecule Weight
441.58
Canonical Smiles
CCN1CC2(C(CC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)O)O)O
Molecular Weight
441.240
Molecular Weight
441.58
Molecular Formula
C22H35NO8
Molecular Formula
C22H35NO8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.288