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
- 15386
- Core Entity Id
- 20269
- Source Entity Count
- 1
- Preferred Name
- Crispulidine
- Name En
- Pubchem Id
- 100959352
- Smiles Canonical
- CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5C6O)OC)OC)C(CC2O)O)C
- Molecular Formula
- C23H37NO5
- Molecular Weight
- 407.5510
- Inchikey
- OUHXFIWCHDIJBE-QJTKKTBPSA-N
- Inchi
- InChI=1S/C23H37NO5/c1-5-24-10-21(2)15-7-13-20(24)23(15,17(26)8-16(21)25)12-6-11-14(28-3)9-22(13,29-4)18(12)19(11)27/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14?,15-,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1
- Isomeric Smiles
- CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@H]6[C@@H]([C@@H]5[C@@]4(CC6OC)OC)O)[C@H](C[C@H]2O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.8755
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crispulidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crispulidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
crispulidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021695
Tcmid
4241
Pub Chem
100959352
Tcmbank
TCMBANKIN036985
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H37NO5/c1-5-24-10-21(2)15-7-13-20(24)23(15,17(26)8-16(21)25)12-6-11-14(28-3)9-22(13,29-4)18(12)19(11)27/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14?,15-,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1
Mol Wt
407.5510000000001
Smiles
CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5C6O)OC)OC)C(CC2O)O)C
Mol Log P
0.8755000000000006
In Ch Ikey
OUHXFIWCHDIJBE-QJTKKTBPSA-N
Mol2 Path
/TCM_database/2007_3d_all/04242.mol2
Reference
1913
Num Hdonors
3
Drug Likeness
0.644
Num Hacceptors
6
Isomeric Smiles
CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@H]6[C@@H]([C@@H]5[C@@]4(CC6OC)OC)O)[C@H](C[C@H]2O)O)C
Canonical Smiles
CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5C6O)OC)OC)C(CC2O)O)C
Molecular Weight
407.5 g/mol
Molecular Formula
C23H37NO5
Molecular Formula
C23H37NO5
Num Rotatable Bonds
3