Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27959
- Core Entity Id
- 34263
- Source Entity Count
- 1
- Preferred Name
- Nortrilobolide
- Name En
- Pubchem Id
- 10097774
- Smiles Canonical
- CCCC(=O)OC1CC(C2CC(C(=C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
- Molecular Formula
- C26H36O10
- Molecular Weight
- 508.5640
- Inchikey
- WEJWYRUDUWBNIB-YQMCDBNQSA-N
- Inchi
- InChI=1S/C26H36O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,16-18,21,31-32H,8,10-12H2,1-7H3/b13-9-/t16-,17+,18-,21-,24-,25+,26+/m0/s1
- Isomeric Smiles
- CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0457
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nortrilobolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nortrilobolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nortrilobolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毒胡萝卜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HU LUO BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deadly Carrot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno(4,5-b)furan-8-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Nortrilobolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Nortrilobolide
Role
alias
Source
HERB_v2
Preferred
No
Name
136051-63-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
136051-63-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-8-yl ester, (3S-(3alpha,3abeta,4alpha,6beta,6abeta,8alpha(Z),9balpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-8-yl ester, (3S-(3alpha,3abeta,4alpha,6beta,6abeta,8alpha(Z),9balpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17380888
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17380888
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毒胡萝卜DU HU LUO BODeadly Carrot((3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno(4,5-b)furan-8-yl) (Z)-2-methylbut-2-enoate(-)-Nortrilobolide136051-63-32-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-8-yl ester, (3S-(3alpha,3abeta,4alpha,6beta,6abeta,8alpha(Z),9balpha))-SCHEMBL17380888[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037404
Npass
NPC256774
Tcmid
15802
Pub Chem
10097774
Tcmbank
TCMBANKIN047369
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,16-18,21,31-32H,8,10-12H2,1-7H3/b13-9-/t16-,17+,18-,21-,24-,25+,26+/m0/s1
Mol Wt
508.5640000000003
Mol Log P
2.0457
In Ch Ikey
WEJWYRUDUWBNIB-YQMCDBNQSA-N
Tcm Name
毒胡萝卜
Tcm Name2
DU HU LUO BO
Mol2 Path
/TCM_database/2007_3d_all/15811.mol2
Reference
2753
Num Hdonors
2
Tcm Name En
Deadly Carrot
Drug Likeness
0.237
Num Hacceptors
10
Isomeric Smiles
CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
Canonical Smiles
CCCC(=O)OC1CC(C2CC(C(=C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
Herb Alias Names
136051-63-3(-)-Nortrilobolide[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-8-yl ester, (3S-(3alpha,3abeta,4alpha,6beta,6abeta,8alpha(Z),9balpha))-((3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno(4,5-b)furan-8-yl) (Z)-2-methylbut-2-enoateSCHEMBL17380888
Molecular Weight
508.6 g/mol
Molecular Formula
C26H36O10
Num Rotatable Bonds
6