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
- 34302
- Core Entity Id
- 41322
- Source Entity Count
- 1
- Preferred Name
- Symplolignanoside a
- Name En
- Pubchem Id
- 11490736
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)CCCO
- Molecular Formula
- C31H42O15
- Molecular Weight
- 654.6620
- Inchikey
- YANPGYISOSSGOP-SMEMDYFXSA-N
- Inchi
- InChI=1S/C31H42O15/c1-40-20-10-16(26-18(11-33)17-8-15(4-3-7-32)9-21(41-2)27(17)46-26)5-6-19(20)44-29-25(37)24(36)23(35)22(45-29)12-42-30-28(38)31(39,13-34)14-43-30/h5-6,8-10,18,22-26,28-30,32-39H,3-4,7,11-14H2,1-2H3/t18-,22-,23-,24+,25-,26+,28+,29-,30-,31-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)CCCO
- Cas Id
- Ob Score
- Mol Logp
- -1.5181
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Symplolignanoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Symplolignanoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Symplolignanoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Symplolignanoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山矾根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN FAN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caudate Sweetleaf Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山矾根SHAN FAN GENCaudate Sweetleaf Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045238
Npass
NPC79000
Tcmid
20530
Pub Chem
11490736
Tcmbank
TCMBANKIN045082
Etcm Ingredient
Symplolignanoside A
Itcmdb Generated
ITX-INGREDIENT-944613D7E565
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H42O15/c1-40-20-10-16(26-18(11-33)17-8-15(4-3-7-32)9-21(41-2)27(17)46-26)5-6-19(20)44-29-25(37)24(36)23(35)22(45-29)12-42-30-28(38)31(39,13-34)14-43-30/h5-6,8-10,18,22-26,28-30,32-39H,3-4,7,11-14H2,1-2H3/t18-,22-,23-,24+,25-,26+,28+,29-,30-,31-/m1/s1
Mol Wt
654.6620000000004
Mol Log P
-1.518099999999998
In Ch Ikey
YANPGYISOSSGOP-SMEMDYFXSA-N
Tcm Name
山矾根
Tcm Name2
SHAN FAN GEN
Mol2 Path
/TCM_database/2007_3d_all/20546.mol2
Reference
2535
Num Hdonors
8
Tcm Name En
Caudate Sweetleaf Root
Drug Likeness
0.123
Num Hacceptors
15
Isomeric Smiles
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)CCCO
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)CCCO
Molecular Weight
654.250
Molecular Weight
654.7 g/mol
Molecular Formula
C31H42O15
Molecular Formula
C31H42O15
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.123