Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Meta-analysis: 2Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31744
- Core Entity Id
- 38473
- Source Entity Count
- 1
- Preferred Name
- Reserpine
- Name En
- Pubchem Id
- 5770
- Smiles Canonical
- COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
- Molecular Formula
- C33H40N2O9
- Molecular Weight
- 608.6880
- Inchikey
- QEVHRUUCFGRFIF-MDEJGZGSSA-N
- Inchi
- InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
- Isomeric Smiles
- CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.1711
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reserpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reserpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Reserpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
reserpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
50-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alserin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alserin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apoplon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apoplon
Role
alias
Source
HERB_v2
Preferred
No
Name
Deserpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deserpine
Role
alias
Source
HERB_v2
Preferred
No
Name
Elserpine
Role
alias
Source
HERB_v2
Preferred
No
Name
Elserpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypersil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypersil
Role
alias
Source
HERB_v2
Preferred
No
Name
Sandril
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sandril
Role
alias
Source
HERB_v2
Preferred
No
Name
Serpalan
Role
alias
Source
HERB_v2
Preferred
No
Name
Serpalan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serpasil
Role
alias
Source
HERB_v2
Preferred
No
Name
Serpasil
Role
alias
Source
itcmdb_public
Preferred
No
Name
云南萝芙木;印度萝芙木;霹雳萝芙木;萝芙木;阔叶落芙木;滇鸡骨常山;催吐萝芙木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN LUO FU MU;YIN DU LUO FU MU;PI LI LUO FU MU;LUO FU MU;Broadleaf Devilpepper;DIAN JI GU CHANG SHAN;CUI TU LUO FU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Devilpepper;Java Devilpepper;Perak Devilpepper;Common Devilpepper;Broadleaf Devilpepper;Yunnan Alstonia;Emitic Devilpepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
50-55-5AlserinApoplonDeserpineElserpineHypersilSandrilSerpalanSerpasil云南萝芙木;印度萝芙木;霹雳萝芙木;萝芙木;阔叶落芙木;滇鸡骨常山;催吐萝芙木YUN NAN LUO FU MU;YIN DU LUO FU MU;PI LI LUO FU MU;LUO FU MU;Broadleaf Devilpepper;DIAN JI GU CHANG SHAN;CUI TU LUO FU MUYunnan Devilpepper;Java Devilpepper;Perak Devilpepper;Common Devilpepper;Broadleaf Devilpepper;Yunnan Alstonia;Emitic Devilpepper
Cross References
Trusted external identifiers retained for this final record.
Hit
C1088
Herb
HBIN042095
Npass
NPC88923
Tcmid
18618
Tcm Id
113623776
Pub Chem
5770
Tcmbank
TCMBANKIN028180TCMBANKIN054208
Etcm Ingredient
Reserpine
Itcmdb Generated
ITX-INGREDIENT-7D698F7E9D8AITX-INGREDIENT-0B117C5C5135
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
Mol Wt
608.6880000000003
Smiles
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Mol Log P
4.171100000000004
In Ch Ikey
QEVHRUUCFGRFIF-MDEJGZGSSA-N
Tcm Name
云南萝芙木;印度萝芙木;霹雳萝芙木;萝芙木;阔叶落芙木;滇鸡骨常山;催吐萝芙木
Tcm Name2
YUN NAN LUO FU MU;YIN DU LUO FU MU;PI LI LUO FU MU;LUO FU MU;Broadleaf Devilpepper;DIAN JI GU CHANG SHAN;CUI TU LUO FU MU
Mol2 Path
/TCM_database/2003_3d_all/7286.mol2
Reference
5, 6, 658,660, 5507
Num Hdonors
1
Tcm Name En
Yunnan Devilpepper;Java Devilpepper;Perak Devilpepper;Common Devilpepper;Broadleaf Devilpepper;Yunnan Alstonia;Emitic Devilpepper
Drug Likeness
0.374
Num Hacceptors
10
Isomeric Smiles
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Canonical Smiles
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Herb Alias Names
50-55-5SerpalanApoplonSerpasilAlserinHypersilSandrilDeserpineElserpine
Molecular Weight
608.270
Molecular Weight
608.7 g/mol
Molecular Formula
C33H40N2O9
Molecular Formula
C33H40N2O9
Molecular Formula
C33H40N2O9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.374