ITCMDBv1
IngredientID 31752

Resiniferotoxin

C37H40O9

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 1Herb: 1Ingredient: 1Target: 9Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31752
Core Entity Id
38482
Source Entity Count
1
Preferred Name
Resiniferotoxin
Name En
Pubchem Id
134688669
Smiles Canonical
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Molecular Formula
C37H40O9
Molecular Weight
628.7180
Inchikey
DSDNAKHZNJAGHN-MXTYGGKSSA-N
Inchi
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
Cas Id
Ob Score
Mol Logp
4.7447
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
8
Drug Likeness
0.3150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Resiniferatoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Resiniferatoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Resiniferatoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Resiniferotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Resiniferotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Resiniferotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
树脂大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
泊森大戟; 树脂大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PO SEN DA JI; SHU ZHI DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHU ZHI DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poison Euphorbia* ; Resinoid Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Resinoid Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-resiniferatoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
57444-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
57444-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A5O6P1UL4I
Role
alias
Source
HERB_v2
Preferred
No
Name
A5O6P1UL4I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lopain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lopain
Role
alias
Source
HERB_v2
Preferred
No
Name
MTX-71
Role
alias
Source
itcmdb_public
Preferred
No
Name
MTX-71
Role
alias
Source
HERB_v2
Preferred
No
Name
Mtx-071
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mtx-071
Role
alias
Source
HERB_v2
Preferred
No
Name
RTX
Role
alias
Source
HERB_v2
Preferred
No
Name
RTX
Role
alias
Source
itcmdb_public
Preferred
No
Name
Reciniferatoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Reciniferatoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resiniferatoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Resiniferatoxin [USAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Resiniferatoxin [USAN]
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Resiniferatoxin树脂大戟泊森大戟; 树脂大戟PO SEN DA JI; SHU ZHI DA JISHU ZHI DA JIPoison Euphorbia* ; Resinoid Euphorbia*Resinoid Euphorbia*(+)-resiniferatoxin57444-62-9A5O6P1UL4ILopainMTX-71Mtx-071RTXReciniferatoxinResiniferatoxin [USAN]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042102HBIN042104
Npass
NPC108191
Tcmid
1862431904
Tcm Id
14665146661876418765
Pub Chem
1346886695702546
Tcmbank
TCMBANKIN038588TCMBANKIN057084TCMBANKIN060412
Itcmdb Generated
ITX-INGREDIENT-721FC4CC53ADITX-INGREDIENT-B1FA67845D14

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Mol Wt
628.7180000000002
Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C[C@@]1(C([H])([H])[H])([H])C([H])([H])[C@@]2(C(C([H])([H])[H])=C([H])[H])[C@@](O[C@@](C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])(O2)O4)([H])[C@@](C([H])=C(C([H])([H])OC(C([H])([H])c5c([H])c([H])c(O[H ])c([H])c5OC([H])([H])[H])=O)C([H])([H])[C@](O[H])(C(=O)C(C([H])([H])[H])=C6[H])[C@@]67[H])([H])[C@@]147
Mol Log P
4.744700000000004
In Ch Ikey
DSDNAKHZNJAGHN-MXTYGGKSSA-N
Tcm Name
树脂大戟泊森大戟; 树脂大戟
Tcm Name2
PO SEN DA JI; SHU ZHI DA JISHU ZHI DA JI
Mol2 Path
/TCM_database/2003_3d_all/7291.mol2/TCM_database/2007_3d_all/18639.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Poison Euphorbia* ; Resinoid Euphorbia*Resinoid Euphorbia*
Drug Likeness
0.315
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
Canonical Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Herb Alias Names
Reciniferatoxin57444-62-9LopainRTX(+)-resiniferatoxinResiniferatoxin [USAN]Mtx-071A5O6P1UL4IMTX-71
Molecular Weight
628.7 g/mol
Molecular Formula
C37H40O9
Molecular Formula
C37H40O9
Num Rotatable Bonds
8