Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21712
- Core Entity Id
- 27319
- Source Entity Count
- 1
- Preferred Name
- Huratoxin
- Name En
- Pubchem Id
- 118701515
- Smiles Canonical
- CCCCCCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
- Molecular Formula
- C34H48O8
- Molecular Weight
- 584.7500
- Inchikey
- VWGORPXMXKBHER-PAAMMUKASA-N
- Inchi
- InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32-,33-,34+/m1/s1
- Isomeric Smiles
- CCCCCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 4.4293
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Huratoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Huratoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huratoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
huratoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-((1E,3E)-trideca-1,3-dienyl)-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
33465-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
33465-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70549
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70549
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3741150
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3741150
Role
alias
Source
itcmdb_public
Preferred
No
Name
GXV3CR7BC8
Role
alias
Source
itcmdb_public
Preferred
No
Name
GXV3CR7BC8
Role
alias
Source
HERB_v2
Preferred
No
Name
Hippomane factor M1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hippomane factor M1
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 266186
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 266186
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-((1E,3E)-trideca-1,3-dienyl)-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one33465-16-6CHEBI:70549CHEMBL3741150GXV3CR7BC8Hippomane factor M1NSC 266186
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029637
Tcmid
9690
Pub Chem
1187015156440991
Tcmbank
TCMBANKIN006563
Etcm Ingredient
Huratoxin
Itcmdb Generated
ITX-INGREDIENT-E4754E5F1D2E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32-,33-,34+/m1/s1
Mol Wt
584.7500000000006
Smiles
CCCCCCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Mol Log P
4.429300000000007
In Ch Ikey
VWGORPXMXKBHER-PAAMMUKASA-N
Num Hdonors
3
Drug Likeness
0.134
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Canonical Smiles
CCCCCCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Herb Alias Names
Hippomane factor M133465-16-6NSC 266186(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-oneNSC-266186(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-((1E,3E)-trideca-1,3-dienyl)-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-oneGXV3CR7BC8CHEMBL3741150CHEBI:70549
Molecular Weight
584.330
Molecular Weight
584.7 g/mol
Molecular Formula
C34H48O8
Molecular Formula
C34H48O8
Molecular Formula
C34H48O8
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.134