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
- 22579
- Core Entity Id
- 28281
- Source Entity Count
- 1
- Preferred Name
- Isodotricin
- Name En
- Pubchem Id
- 101289840
- Smiles Canonical
- CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5COC)C(=O)O2)O)C
- Molecular Formula
- C21H30O7
- Molecular Weight
- 394.4640
- Inchikey
- NIYCKNJQFGDPOP-HQIKTCNUSA-N
- Inchi
- InChI=1S/C21H30O7/c1-19(2)13(22)6-14-21(9-27-17(24)15(19)21)12-5-4-10-7-20(12,18(25)28-14)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15-,17-,20+,21-/m1/s1
- Isomeric Smiles
- CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)[C@@H]5COC)C(=O)O2)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9018
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodotricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodotricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodotricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isodotricin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030696
Npass
NPC40013
Tcmid
11399
Pub Chem
101289840
Tcmbank
TCMBANKIN043736
Etcm Ingredient
Isodotricin
Itcmdb Generated
ITX-INGREDIENT-C14FF3DE4D20
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O7/c1-19(2)13(22)6-14-21(9-27-17(24)15(19)21)12-5-4-10-7-20(12,18(25)28-14)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15-,17-,20+,21-/m1/s1
Mol Wt
394.4640000000002
Smiles
CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5COC)C(=O)O2)O)C
Mol Log P
0.9017999999999997
In Ch Ikey
NIYCKNJQFGDPOP-HQIKTCNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/11402.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.53
Num Hacceptors
7
Isomeric Smiles
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)[C@@H]5COC)C(=O)O2)O)C
Canonical Smiles
CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5COC)C(=O)O2)O)C
Molecular Weight
394.200
Molecular Weight
394.5 g/mol
Molecular Formula
C21H30O7
Molecular Formula
C21H30O7
Molecular Formula
C21H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.530