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: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35382
- Core Entity Id
- 42516
- Source Entity Count
- 1
- Preferred Name
- Tormenticacid-6-methoxy beta-d-glucopyranosylester
- Name En
- Pubchem Id
- 101615131
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC)O)O)O
- Molecular Formula
- C37H60O10
- Molecular Weight
- 664.8770
- Inchikey
- DHWHIUKSBPWEHK-QPBLYYNVSA-N
- Inchi
- InChI=1S/C37H60O10/c1-19-11-14-37(31(43)47-30-27(41)26(40)25(39)22(46-30)18-45-8)16-15-34(5)20(28(37)36(19,7)44)9-10-24-33(4)17-21(38)29(42)32(2,3)23(33)12-13-35(24,34)6/h9,19,21-30,38-42,44H,10-18H2,1-8H3/t19-,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,33+,34-,35-,36-,37+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0878
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tormenticacid-6-methoxy beta-d-glucopyranosylester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tormenticacid-6-methoxy beta-d-glucopyranosylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046571
Npass
NPC126958
Tcmid
21442
Sym Map
SMIT17961
Pub Chem
101615131
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H60O10/c1-19-11-14-37(31(43)47-30-27(41)26(40)25(39)22(46-30)18-45-8)16-15-34(5)20(28(37)36(19,7)44)9-10-24-33(4)17-21(38)29(42)32(2,3)23(33)12-13-35(24,34)6/h9,19,21-30,38-42,44H,10-18H2,1-8H3/t19-,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,33+,34-,35-,36-,37+/m1/s1
Mol Wt
664.8770000000004
Mol Log P
3.087800000000002
In Ch Ikey
DHWHIUKSBPWEHK-QPBLYYNVSA-N
Num Hdonors
6
Drug Likeness
0.194
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC)O)O)O
Molecular Formula
C37H60O10
Num Rotatable Bonds
4