Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36122
- Core Entity Id
- 43340
- Source Entity Count
- 1
- Preferred Name
- Umbrofine
- Name En
- Pubchem Id
- 21626615
- Smiles Canonical
- CCN1CC2CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)O)OC
- Molecular Formula
- C23H37NO6
- Molecular Weight
- 423.5500
- Inchikey
- FHJXOGXXDNBSMN-MNIGTVJGSA-N
- Inchi
- InChI=1S/C23H37NO6/c1-5-24-10-11-6-7-15(29-3)22-13-8-12-14(28-2)9-21(26,17(13)18(12)30-4)23(27,20(22)24)19(25)16(11)22/h11-20,25-27H,5-10H2,1-4H3/t11-,12+,13+,14-,15-,16-,17+,18-,19-,20?,21+,22-,23+/m0/s1
- Isomeric Smiles
- CCN1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.2544
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Umbrofine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Umbrofine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
umbrofine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047498
Tcmid
22183
Pub Chem
21626615
Tcmbank
TCMBANKIN037592
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H37NO6/c1-5-24-10-11-6-7-15(29-3)22-13-8-12-14(28-2)9-21(26,17(13)18(12)30-4)23(27,20(22)24)19(25)16(11)22/h11-20,25-27H,5-10H2,1-4H3/t11-,12+,13+,14-,15-,16-,17+,18-,19-,20?,21+,22-,23+/m0/s1
Mol Wt
423.5500000000001
Smiles
CCN1CC2CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)O)OC
Mol Log P
0.2544000000000017
In Ch Ikey
FHJXOGXXDNBSMN-MNIGTVJGSA-N
Mol2 Path
/TCM_database/2007_3d_all/22199.mol2
Reference
1521
Num Hdonors
3
Drug Likeness
0.597
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)OC
Canonical Smiles
CCN1CC2CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)O)OC
Molecular Formula
C23H37NO6
Molecular Formula
C23H37NO6
Num Rotatable Bonds
4