Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33296
- Core Entity Id
- 40201
- Source Entity Count
- 1
- Preferred Name
- Sibiricose a2
- Name En
- Pubchem Id
- 10745487
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
- Molecular Formula
- C24H34O15
- Molecular Weight
- 562.5210
- Inchikey
- AOLXCIMAVBSZMY-JKCNAQEDSA-N
- Inchi
- InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(27)36-9-15-17(28)19(30)20(31)23(37-15)39-24(10-26)22(32)18(29)14(8-25)38-24/h4-7,14-15,17-20,22-23,25-26,28-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1055
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiricose A2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricose a2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiricose a2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sibiricose a2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043969
Npass
NPC197742
Tcmid
19848
Pub Chem
10745487
Tcmbank
TCMBANKIN048124
Etcm Ingredient
Sibiricose A2
Itcmdb Generated
ITX-INGREDIENT-37AA17BFF6D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(27)36-9-15-17(28)19(30)20(31)23(37-15)39-24(10-26)22(32)18(29)14(8-25)38-24/h4-7,14-15,17-20,22-23,25-26,28-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1
Mol Wt
562.5210000000003
Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Mol Log P
-3.105499999999996
In Ch Ikey
AOLXCIMAVBSZMY-JKCNAQEDSA-N
Mol2 Path
/TCM_database/2007_3d_all/19863.mol2
Reference
691
Num Hdonors
7
Drug Likeness
0.105
Num Hacceptors
15
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Molecular Weight
562.190
Molecular Formula
C24H34O15
Molecular Formula
C24H34O15
Molecular Formula
C24H34O15
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.105