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
- 31700
- Core Entity Id
- 38424
- Source Entity Count
- 1
- Preferred Name
- Reiniose c
- Name En
- Pubchem Id
- 10009064
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O
- Molecular Formula
- C29H34O15
- Molecular Weight
- 622.5760
- Inchikey
- WIWNNFKELUVVPQ-SEYCMFNYSA-N
- Inchi
- InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)32)8-10-21(33)42-26-23(35)19(12-30)43-29(26,14-31)44-28-25(37)24(36)22(34)20(41-28)13-40-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-32,34-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24+,25-,26+,28-,29+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5524
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reiniose c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
reiniose c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042039
Npass
NPC144007
Tcmid
18590
Pub Chem
10009064
Tcmbank
TCMBANKIN040152
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)32)8-10-21(33)42-26-23(35)19(12-30)43-29(26,14-31)44-28-25(37)24(36)22(34)20(41-28)13-40-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-32,34-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24+,25-,26+,28-,29+/m1/s1
Mol Wt
622.5760000000005
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O
Mol Log P
-1.5524
In Ch Ikey
WIWNNFKELUVVPQ-SEYCMFNYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18605.mol2
Reference
2184
Num Hdonors
7
Drug Likeness
0.111
Num Hacceptors
15
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O
Molecular Formula
C29H34O15
Molecular Formula
C29H34O15
Num Rotatable Bonds
11