Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35176
- Core Entity Id
- 42284
- Source Entity Count
- 1
- Preferred Name
- Thevetin a
- Name En
- Pubchem Id
- 441873
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
- Molecular Formula
- C42H64O19
- Molecular Weight
- 872.9550
- Inchikey
- WPNLWBRKPZXVGD-QMFRUYISSA-N
- Inchi
- InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0624
- Num H Donors
- 9
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thevetin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thevetin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thevetin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thevetin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
37933-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
37933-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
788WS2ZR7A
Role
alias
Source
HERB_v2
Preferred
No
Name
788WS2ZR7A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28841
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannogenin + L-thevetose + 2-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannogenin + L-thevetose + 2-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannogenin + L-thevetose + 2-glucose [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannogenin + L-thevetose + 2-glucose [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannogenin 3-O-gentiobiosylthevetoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannogenin 3-O-gentiobiosylthevetoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 253-722-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 253-722-5
Role
alias
Source
HERB_v2
Preferred
No
Name
THEVETIN A [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
THEVETIN A [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-788WS2ZR7A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-788WS2ZR7A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
37933-66-7788WS2ZR7ACHEBI:28841Cannogenin + L-thevetose + 2-glucoseCannogenin + L-thevetose + 2-glucose [German]Cannogenin 3-O-gentiobiosylthevetosideEINECS 253-722-5THEVETIN A [MI]UNII-788WS2ZR7A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046296
Tcmid
21309
Tcm Id
24038497
Pub Chem
441873
Tcmbank
TCMBANKIN031328
Etcm Ingredient
Thevetin A
Itcmdb Generated
ITX-INGREDIENT-6865F854E720
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1
Mol Wt
872.9550000000007
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Mol Log P
-2.06239999999999
In Ch Ikey
WPNLWBRKPZXVGD-QMFRUYISSA-N
Num Hdonors
9
Drug Likeness
0.061
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Herb Alias Names
37933-66-7Cannogenin 3-O-gentiobiosylthevetosideUNII-788WS2ZR7A788WS2ZR7AEINECS 253-722-5THEVETIN A [MI]Cannogenin + L-thevetose + 2-glucoseCHEBI:28841Cannogenin + L-thevetose + 2-glucose [German]
Molecular Weight
872.400
Molecular Weight
872.9 g/mol
Molecular Formula
C42H64O19
Molecular Formula
C42H64O19
Molecular Formula
C42H64O19
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.640
Quantitative Estimate Of Drug Likeness（Qed）
0.093