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
- 30223
- Core Entity Id
- 36778
- Source Entity Count
- 1
- Preferred Name
- Pleiocarpamine
- Name En
- Pubchem Id
- 5385014
- Smiles Canonical
- CC=C1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
- Molecular Formula
- C20H22N2O2
- Molecular Weight
- 322.4080
- Inchikey
- NTMOAQDHNZYZMZ-QWCNWJGKSA-N
- Inchi
- InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2344
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pleiocarpamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pleiocarpamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pleiocarpamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pleiocarpamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红花蕊木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA RUI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflower Kopsia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-PLEIOCARPAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-PLEIOCARPAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4J3PV95ANL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4J3PV95ANL
Role
alias
Source
HERB_v2
Preferred
No
Name
6393-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6393-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80419616
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80419616
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 374523
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-374523
Role
alias
Source
HERB_v2
Preferred
No
Name
PLEOCARPAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLEOCARPAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4J3PV95ANL
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4J3PV95ANL
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红花蕊木HONG HUA RUI MURedflower Kopsia(+)-PLEIOCARPAMINE4J3PV95ANL6393-66-4DTXSID80419616NSC 374523NSC-374523PLEOCARPAMINEUNII-4J3PV95ANLmethyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040243
Npass
NPC143533
Tcmid
17541
Pub Chem
5385014
Tcmbank
TCMBANKIN039926
Etcm Ingredient
Pleiocarpamine
Itcmdb Generated
ITX-INGREDIENT-7BB4BC3EC2EE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1
Mol Wt
322.4080000000001
Mol Log P
3.234400000000002
In Ch Ikey
NTMOAQDHNZYZMZ-QWCNWJGKSA-N
Tcm Name
红花蕊木
Tcm Name2
HONG HUA RUI MU
Mol2 Path
/TCM_database/2007_3d_all/17555.mol2
Reference
2, 1521, 3830
Num Hdonors
0
Tcm Name En
Redflower Kopsia
Drug Likeness
0.597
Num Hacceptors
4
Isomeric Smiles
C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC
Canonical Smiles
CC=C1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
Herb Alias Names
6393-66-44J3PV95ANLPLEOCARPAMINEUNII-4J3PV95ANLNSC-374523(+)-PLEIOCARPAMINEDTXSID80419616NSC 374523methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
Molecular Weight
322.170
Molecular Weight
322.4 g/mol
Molecular Formula
C20H22N2O2
Molecular Formula
C20H22N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.597