Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30889
- Core Entity Id
- 37517
- Source Entity Count
- 1
- Preferred Name
- Pseudoreserpine 16,17-stereoisomer
- Name En
- Pubchem Id
- 5320759
- Smiles Canonical
- CC(=O)OC1C2CC3C4=C(CCN3CC2CC(C1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC
- Molecular Formula
- C32H38N2O9
- Molecular Weight
- 594.6610
- Inchikey
- LWZYHGCPBSKKNE-ZEQDIMPQSA-N
- Inchi
- InChI=1S/C32H38N2O9/c1-16(35)42-30-22-14-24-28-21(20-7-6-19(38-2)13-23(20)33-28)8-9-34(24)15-18(22)12-25(29(30)36)43-32(37)17-10-26(39-3)31(41-5)27(11-17)40-4/h6-7,10-11,13,18,22,24-25,29-30,33,36H,8-9,12,14-15H2,1-5H3/t18-,22+,24-,25-,29-,30-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H]([C@H]1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.6595
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudoreserpine 16,17-stereoisomer
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudoreserpine 16,17-stereoisomer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoreserpine 16,17-stereoisomer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pseudoreserpine 16,17-stereoisomer
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041068
Npass
NPC19445
Tcmid
18045
Tcm Id
149823519
Pub Chem
5320759
Tcmbank
TCMBANKIN015160
Etcm Ingredient
Pseudoreserpine 16,17-stereoisomer
Itcmdb Generated
ITX-INGREDIENT-AA71720A76C9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H38N2O9/c1-16(35)42-30-22-14-24-28-21(20-7-6-19(38-2)13-23(20)33-28)8-9-34(24)15-18(22)12-25(29(30)36)43-32(37)17-10-26(39-3)31(41-5)27(11-17)40-4/h6-7,10-11,13,18,22,24-25,29-30,33,36H,8-9,12,14-15H2,1-5H3/t18-,22+,24-,25-,29-,30-/m1/s1
Mol Wt
594.6610000000003
Smiles
CC(=O)OC1C2CC3C4=C(CCN3CC2CC(C1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC
Mol Log P
3.659500000000002
In Ch Ikey
LWZYHGCPBSKKNE-ZEQDIMPQSA-N
Num Hdonors
2
Drug Likeness
0.391
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H]([C@H]1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC
Canonical Smiles
CC(=O)OC1C2CC3C4=C(CCN3CC2CC(C1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC
Molecular Weight
594.260
Molecular Weight
0
Molecular Formula
C32H38N2O9
Molecular Formula
C32H38N2O9
Molecular Formula
C32H38N2O9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.391