Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16849
- Core Entity Id
- 21897
- Source Entity Count
- 1
- Preferred Name
- Des-o-methylicariin
- Name En
- Pubchem Id
- 5316595
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(CC3=C(C2=O)C(=CC(=C3CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC=C(C=C5)O)O)O)O
- Molecular Formula
- C33H42O15
- Molecular Weight
- 678.6840
- Inchikey
- HUUIECVKUUJRGR-JDBHOZPRSA-N
- Inchi
- InChI=1S/C33H42O15/c1-13-23(38)26(41)28(43)31(45-13)47-30-17(14-4-6-15(35)7-5-14)10-18-16(19(36)11-20(37)22(18)25(30)40)8-9-33(2,3)48-32-29(44)27(42)24(39)21(12-34)46-32/h4-7,11,13,21,23-24,26-29,31-32,34-39,41-44H,8-10,12H2,1-3H3/t13-,21+,23-,24+,26+,27-,28+,29+,31-,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(CC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6747
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Des-O-Methylicariin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Des-O-methylicariin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Des-o-methylicariin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Des-o-methylicariin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
des-o-methylicariin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023491
Npass
NPC273125
Tcmid
5256
Sym Map
SMIT23506
Pub Chem
5316595
Tcmbank
TCMBANKIN032608
Etcm Ingredient
Des-O-methylicariin
Itcmdb Generated
ITX-INGREDIENT-6CE4AB7253D4ITX-INGREDIENT-7CE4D7A0EE06
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H42O15/c1-13-23(38)26(41)28(43)31(45-13)47-30-17(14-4-6-15(35)7-5-14)10-18-16(19(36)11-20(37)22(18)25(30)40)8-9-33(2,3)48-32-29(44)27(42)24(39)21(12-34)46-32/h4-7,11,13,21,23-24,26-29,31-32,34-39,41-44H,8-10,12H2,1-3H3/t13-,21+,23-,24+,26+,27-,28+,29+,31-,32-/m0/s1
Mol Wt
678.6840000000005
Smiles
CC1C(C(C(C(O1)OC2=C(CC3=C(C2=O)C(=CC(=C3CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC=C(C=C5)O)O)O)O
Mol Log P
-0.6746999999999996
Version
v2
In Ch Ikey
HUUIECVKUUJRGR-JDBHOZPRSA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.158
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(CC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(CC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O
Molecular Weight
678.250
Molecular Formula
C33H42O15
Molecular Formula
C33H42O15
Molecular Formula
C33H42O15
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.143