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
- 37677
- Core Entity Id
- 57756
- Source Entity Count
- 1
- Preferred Name
- 11beta,13-dihydrotaraxinic acid beta-glucopyranosyl ester
- Name En
- Pubchem Id
- 11968427
- Smiles Canonical
- CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C21H30O9
- Molecular Weight
- 426.4620
- Inchikey
- MZHAVSOJYFEDBV-KDPXWHQUSA-N
- Inchi
- InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3/b10-8+,12-5-/t11?,13?,14?,15-,16-,17+,18-,21+/m1/s1
- Isomeric Smiles
- CC1C2CC/C(=C/CC/C(=C/C2OC1=O)/C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0461
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11beta,13-dihydrotaraxinic acid beta-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11beta,13-dihydrotaraxinic acid beta-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000363
Tcmid
41595
Pub Chem
11968427
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3/b10-8+,12-5-/t11?,13?,14?,15-,16-,17+,18-,21+/m1/s1
Mol Wt
426.4620000000001
Mol Log P
-0.04610000000000009
In Ch Ikey
MZHAVSOJYFEDBV-KDPXWHQUSA-N
Num Hdonors
4
Drug Likeness
0.361
Num Hacceptors
9
Isomeric Smiles
CC1C2CC/C(=C/CC/C(=C/C2OC1=O)/C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C21H30O9
Num Rotatable Bonds
3