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
- 33315
- Core Entity Id
- 40222
- Source Entity Count
- 1
- Preferred Name
- Siegesbeckioside
- Name En
- Pubchem Id
- 101625120
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C26H44O8
- Molecular Weight
- 484.6300
- Inchikey
- XOXFQAJZWFFRMA-JMTJIOAGSA-N
- Inchi
- InChI=1S/C26H44O8/c1-23(14-33-22-21(31)20(30)19(29)16(11-27)34-22)7-3-8-24(2)17(23)6-9-25-10-15(4-5-18(24)25)26(32,12-25)13-28/h15-22,27-32H,3-14H2,1-2H3/t15-,16-,17-,18+,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1
- Isomeric Smiles
- C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9392
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siegesbeckioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Siegesbeckioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Siegesbeckioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
siegesbeckioside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043994
Npass
NPC79060
Tcmid
19862
Pub Chem
101625120
Tcmbank
TCMBANKIN043443
Etcm Ingredient
Siegesbeckioside
Itcmdb Generated
ITX-INGREDIENT-C0C9513C916B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H44O8/c1-23(14-33-22-21(31)20(30)19(29)16(11-27)34-22)7-3-8-24(2)17(23)6-9-25-10-15(4-5-18(24)25)26(32,12-25)13-28/h15-22,27-32H,3-14H2,1-2H3/t15-,16-,17-,18+,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1
Mol Wt
484.6300000000002
Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)O)O)O
Mol Log P
0.9392000000000005
In Ch Ikey
XOXFQAJZWFFRMA-JMTJIOAGSA-N
Mol2 Path
/TCM_database/2007_3d_all/19877.mol2
Reference
9
Num Hdonors
6
Drug Likeness
0.339
Num Hacceptors
8
Isomeric Smiles
C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)O)O)O
Molecular Weight
484.300
Molecular Weight
484.6 g/mol
Molecular Formula
C26H44O8
Molecular Formula
C26H44O8
Molecular Formula
C26H44O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.168
Quantitative Estimate Of Drug Likeness（Qed）
0.339