Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 3Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36036
- Core Entity Id
- 43245
- Source Entity Count
- 1
- Preferred Name
- Tutin
- Name En
- Pubchem Id
- 118701063
- Smiles Canonical
- CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O
- Molecular Formula
- C15H18O6
- Molecular Weight
- 294.3030
- Inchikey
- CCAZWUJBLXKBAY-ULZPOIKGSA-N
- Inchi
- InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O
- Cas Id
- 2571-22-4
- Ob Score
- 26.1060
- Mol Logp
- -0.6178
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Tutin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Tutin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aS-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-Hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2alpha H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
2571-22-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2571-22-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2571-22-4
Role
alias
Source
TCMBank
Preferred
No
Name
B69P754702
Role
alias
Source
itcmdb_public
Preferred
No
Name
B69P754702
Role
alias
Source
HERB_v2
Preferred
No
Name
C09570
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9783
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9783
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2ah)-one, 1a-beta,1b,5a,6,6a,7a-beta-hexahydro-1b-alpha,6-beta-dihydroxy-8a-isopropenyl-6a-alpha-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
TUTIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
TUTIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Toot poison
Role
alias
Source
HERB_v2
Preferred
No
Name
Toot poison
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toot poison
Role
alias
Source
TCMBank
Preferred
No
Name
Tutin
Role
alias
Source
TCMBank
Preferred
No
Name
Tutine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tutine
Role
alias
Source
TCMBank
Preferred
No
Name
Tutine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tutu
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tutu
Role
alias
Source
HERB_v2
Preferred
No
Name
Tutu
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-B69P754702
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-B69P754702
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Tutin(1aS-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-Hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2alpha H)-one2571-22-4B69P754702C09570CHEBI:9783Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2ah)-one, 1a-beta,1b,5a,6,6a,7a-beta-hexahydro-1b-alpha,6-beta-dihydroxy-8a-isopropenyl-6a-alpha-methyl-TUTIN [MI]Toot poisonTutineTutuUNII-B69P754702
Cross References
Trusted external identifiers retained for this final record.
Cas
2571-22-4
Hit
C0973
Herb
HBIN047402
Npass
NPC225639
Tcmid
22129
Tcmsp
MOL010029
Sym Map
SMIT11105
Tcm Id
24172306
Pub Chem
1187010631221605281506754927287572976330423
Tcmbank
TCMBANKIN015361
Etcm Ingredient
Tutin
Itcmdb Generated
ITX-INGREDIENT-EF06636C440A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
Mol Wt
294.3030000000001
Cas Id
2571-22-4
Smiles
CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O
Mol Log P
-0.6178000000000003
Version
v1,v2
In Ch Ikey
CCAZWUJBLXKBAY-ULZPOIKGSA-N
Ob Score
26.1059799426.1059826.106
Suppress
0
Num Hdonors
2
Drug Likeness
0.38
Num Hacceptors
6
Isomeric Smiles
CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O
Molecule Weight
294.33
Canonical Smiles
CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O
Herb Alias Names
TutineToot poison(+)-Tutin2571-22-4TutuUNII-B69P754702TUTIN [MI]CHEBI:9783B69P754702
Molecular Weight
294.110
Molecular Weight
294.3
Molecular Formula
C15H18O6
Molecular Formula
C15H18O6
Molecular Formula
C15H18O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.380