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
- 34547
- Core Entity Id
- 41594
- Source Entity Count
- 1
- Preferred Name
- Tasumatrol a
- Name En
- Pubchem Id
- 101248965
- Smiles Canonical
- CC1=C2C(CC1O)(C(C3C4(C2(C(=O)OC4)O)C(CC5C3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O
- Molecular Formula
- C29H34O11
- Molecular Weight
- 558.5800
- Inchikey
- BHKAFICWAYAZMF-NCHHWEABSA-N
- Inchi
- InChI=1S/C29H34O11/c1-14-17(31)11-26(25(3,4)35)20(14)29(36)24(34)38-12-27(29)18(32)10-19-28(13-37-19,40-15(2)30)21(27)22(26)39-23(33)16-8-6-5-7-9-16/h5-9,17-19,21-22,31-32,35-36H,10-13H2,1-4H3/t17-,18-,19+,21-,22-,26-,27+,28-,29-/m0/s1
- Isomeric Smiles
- CC1=C2[C@@](C[C@@H]1O)([C@H]([C@H]3[C@]4([C@]2(C(=O)OC4)O)[C@H](C[C@@H]5[C@]3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4198
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tasumatrol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tasumatrol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tasumatrol a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045556
Tcmid
20702
Pub Chem
101248965
Tcmbank
TCMBANKIN048707
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O11/c1-14-17(31)11-26(25(3,4)35)20(14)29(36)24(34)38-12-27(29)18(32)10-19-28(13-37-19,40-15(2)30)21(27)22(26)39-23(33)16-8-6-5-7-9-16/h5-9,17-19,21-22,31-32,35-36H,10-13H2,1-4H3/t17-,18-,19+,21-,22-,26-,27+,28-,29-/m0/s1
Mol Wt
558.5800000000003
Smiles
CC1=C2C(CC1O)(C(C3C4(C2(C(=O)OC4)O)C(CC5C3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O
Mol Log P
0.4197999999999993
In Ch Ikey
BHKAFICWAYAZMF-NCHHWEABSA-N
Mol2 Path
/TCM_database/2007_3d_all/20718.mol2
Reference
4359
Num Hdonors
4
Drug Likeness
0.23
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@@](C[C@@H]1O)([C@H]([C@H]3[C@]4([C@]2(C(=O)OC4)O)[C@H](C[C@@H]5[C@]3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O
Canonical Smiles
CC1=C2C(CC1O)(C(C3C4(C2(C(=O)OC4)O)C(CC5C3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O
Molecular Weight
558.6 g/mol
Molecular Formula
C29H34O11
Molecular Formula
C29H34O11
Num Rotatable Bonds
4