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
- 22127
- Core Entity Id
- 27779
- Source Entity Count
- 1
- Preferred Name
- Inermiside ii
- Name En
- Pubchem Id
- 14779682
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CCC5=C(C4(CCC3C2(C)C)C)CCC6(C5CC(CC6)(C)C)C(=O)O)C)O)O)O
- Molecular Formula
- C35H56O7
- Molecular Weight
- 588.8260
- Inchikey
- OFFCNBAVUQWPCF-GTEMOUHISA-N
- Inchi
- InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22+,23+,24+,25+,26-,27+,28-,29+,33+,34+,35-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=C([C@@]4(CC[C@H]3C2(C)C)C)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.8394
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inermiside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inermiside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
inermiside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030136
Tcmid
11034
Pub Chem
14779682
Tcmbank
TCMBANKIN049498
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22+,23+,24+,25+,26-,27+,28-,29+,33+,34+,35-/m1/s1
Mol Wt
588.8260000000006
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5=C(C4(CCC3C2(C)C)C)CCC6(C5CC(CC6)(C)C)C(=O)O)C)O)O)O
Mol Log P
5.839400000000008
In Ch Ikey
OFFCNBAVUQWPCF-GTEMOUHISA-N
Mol2 Path
/TCM_database/2007_3d_all/11036.mol2
Reference
2154
Num Hdonors
4
Drug Likeness
0.242
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=C([C@@]4(CC[C@H]3C2(C)C)C)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5=C(C4(CCC3C2(C)C)C)CCC6(C5CC(CC6)(C)C)C(=O)O)C)O)O)O
Molecular Weight
588.8 g/mol
Molecular Formula
C35H56O7
Molecular Formula
C35H56O7
Num Rotatable Bonds
3