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
- 16619
- Core Entity Id
- 21641
- Source Entity Count
- 1
- Preferred Name
- Delvestidine
- Name En
- Pubchem Id
- 101662591
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)O)COC(=O)C7=CC=CC=C7N
- Molecular Formula
- C32H46N2O8
- Molecular Weight
- 586.7260
- Inchikey
- OBUKQHHVZPXAPY-IUQDZDMUSA-N
- Inchi
- InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(36)17-9-7-8-10-20(17)33)12-11-22(35)31-19-13-18-21(38-2)14-30(41-5,23(19)24(18)39-3)32(37,28(31)34)26(40-4)25(29)31/h7-10,18-19,21-26,28,35,37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)O)COC(=O)C7=CC=CC=C7N
- Cas Id
- Ob Score
- Mol Logp
- 1.7179
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delvestidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delvestidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delvestidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023221
Npass
NPC35601
Tcmid
32367
Pub Chem
101662591
Tcmbank
TCMBANKIN028483
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(36)17-9-7-8-10-20(17)33)12-11-22(35)31-19-13-18-21(38-2)14-30(41-5,23(19)24(18)39-3)32(37,28(31)34)26(40-4)25(29)31/h7-10,18-19,21-26,28,35,37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1
Mol Wt
586.7260000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)O)COC(=O)C7=CC=CC=C7N
Mol Log P
1.717900000000002
In Ch Ikey
OBUKQHHVZPXAPY-IUQDZDMUSA-N
Num Hdonors
3
Drug Likeness
0.306
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)O)COC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)O)COC(=O)C7=CC=CC=C7N
Molecular Formula
C32H46N2O8
Molecular Formula
C32H46N2O8
Num Rotatable Bonds
8