Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30524
- Core Entity Id
- 37115
- Source Entity Count
- 1
- Preferred Name
- Potanidine b
- Name En
- Pubchem Id
- 24883768
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
- Molecular Formula
- C37H48N2O11
- Molecular Weight
- 696.7940
- Inchikey
- IZUZVAYMMFNKMJ-VXCIEECRSA-N
- Inchi
- InChI=1S/C37H48N2O11/c1-6-38-17-34(18-49-32(44)20-9-7-8-10-23(20)39-26(41)11-12-27(39)42)14-13-25(47-4)36-22-15-21-24(46-3)16-35(50-19(2)40,28(22)29(21)48-5)37(45,33(36)38)31(43)30(34)36/h7-10,21-22,24-25,28-31,33,43,45H,6,11-18H2,1-5H3/t21?,22?,24-,25?,28?,29?,30?,31?,33?,34-,35+,36?,37-/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
- Cas Id
- Ob Score
- Mol Logp
- 1.7058
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Potanidine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Potanidine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Potanidine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
potanidine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:229193
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229193
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(6S,8R,9R,13S)-8-acetyloxy-11-ethyl-9,18-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(6S,8R,9R,13S)-8-acetyloxy-11-ethyl-9,18-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:229193[(6S,8R,9R,13S)-8-acetyloxy-11-ethyl-9,18-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040611
Tcmid
17730
Pub Chem
24883768
Tcmbank
TCMBANKIN004735
Etcm Ingredient
Potanidine B
Itcmdb Generated
ITX-INGREDIENT-9F93B5D565A7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H48N2O11/c1-6-38-17-34(18-49-32(44)20-9-7-8-10-23(20)39-26(41)11-12-27(39)42)14-13-25(47-4)36-22-15-21-24(46-3)16-35(50-19(2)40,28(22)29(21)48-5)37(45,33(36)38)31(43)30(34)36/h7-10,21-22,24-25,28-31,33,43,45H,6,11-18H2,1-5H3/t21?,22?,24-,25?,28?,29?,30?,31?,33?,34-,35+,36?,37-/m0/s1
Mol Wt
696.7940000000001
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Mol Log P
1.705800000000001
In Ch Ikey
IZUZVAYMMFNKMJ-VXCIEECRSA-N
Num Hdonors
2
Drug Likeness
0.285
Num Hacceptors
12
Isomeric Smiles
CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Herb Alias Names
CHEBI:229193[(6S,8R,9R,13S)-8-acetyloxy-11-ethyl-9,18-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Molecular Weight
696.330
Molecular Formula
C37H48N2O11
Molecular Formula
C37H48N2O11
Molecular Formula
C37H48N2O11
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.767
Quantitative Estimate Of Drug Likeness（Qed）
0.283