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
- 24842
- Core Entity Id
- 30807
- Source Entity Count
- 1
- Preferred Name
- Longirabdolide c
- Name En
- Pubchem Id
- 101670648
- Smiles Canonical
- CC1(C(CC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)O)C
- Molecular Formula
- C20H26O7
- Molecular Weight
- 378.4210
- Inchikey
- DOCCUZZGOVNQFS-YRJJVJJZSA-N
- Inchi
- InChI=1S/C20H26O7/c1-8-9-4-10(21)13-19(6-9,15(8)23)17(25)27-12-5-11(22)18(2,3)14-16(24)26-7-20(12,13)14/h9-14,16,21-22,24H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/m1/s1
- Isomeric Smiles
- CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.1662
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longirabdolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longirabdolide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longirabdolide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
longirabdolide c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033520
Npass
NPC21314
Tcmid
12966
Pub Chem
101670648
Tcmbank
TCMBANKIN043276
Etcm Ingredient
Longirabdolide C
Itcmdb Generated
ITX-INGREDIENT-4480C3B1E16E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O7/c1-8-9-4-10(21)13-19(6-9,15(8)23)17(25)27-12-5-11(22)18(2,3)14-16(24)26-7-20(12,13)14/h9-14,16,21-22,24H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/m1/s1
Mol Wt
378.4210000000002
Smiles
CC1(C(CC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)O)C
Mol Log P
0.1661999999999998
In Ch Ikey
DOCCUZZGOVNQFS-YRJJVJJZSA-N
Mol2 Path
/TCM_database/2007_3d_all/12972.mol2
Reference
4067
Num Hdonors
3
Drug Likeness
0.313
Num Hacceptors
7
Isomeric Smiles
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)O)C
Canonical Smiles
CC1(C(CC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)O)C
Molecular Weight
378.170
Molecular Weight
378.4 g/mol
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.680
Quantitative Estimate Of Drug Likeness（Qed）
0.313