ITCMDBv1
IngredientID 44029

(-)-ent-12b-hydroxykaur-16-en-19-oic acid,19-O-beta-D-xylopyranosyl-(1-6)-O-beta-D-glucopyranoside

C31H48O12

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44029
Core Entity Id
87040
Source Entity Count
1
Preferred Name
(-)-ent-12b-hydroxykaur-16-en-19-oic acid,19-O-beta-D-xylopyranosyl-(1-6)-O-beta-D-glucopyranoside
Name En
Pubchem Id
163102201
Smiles Canonical
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H]2C[C@@H](O)[C@@H]1C3
Molecular Formula
C31H48O12
Molecular Weight
613.0000
Inchikey
QDIWNYSGNAOUGY-XFNMYVIUSA-N
Inchi
InChI=1S/C31H48O12/c1-14-10-31-8-5-19-29(2,20(31)9-16(32)15(14)11-31)6-4-7-30(19,3)28(39)43-27-25(38)23(36)22(35)18(42-27)13-41-26-24(37)21(34)17(33)12-40-26/h15-27,32-38H,1,4-13H2,2-3H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27+,29-,30-,31-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.0000
Num H Donors
7
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
196.0000
Molecular Volume
412.0000
Alogp
0.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-ent-12b-hydroxykaur-16-en-19-oic acid,19-O-beta-D-xylopyranosyl-(1-6)-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-ent-12b-hydroxykaur-16-en-19-oic,acid,19-o-beta-d-xylopyranosyl-(1-6)-o-beta-d-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-ent-12b-hydroxykaur-16-en-19-oic,acid,19-o-beta-d-xylopyranosyl-(1-6)-o-beta-d-glucopyranoside山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN013568
Etcm Ingredient
(-)-ent-12b-hydroxykaur-16-en-19-oic,acid,19-o-beta-d-xylopyranosyl-(1-6)-o-beta-d-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-1111B7F013FBITX-INGREDIENT-17B44DFDCC36

Attributes

Merged source attributes and domain-specific metadata.

Alog P
0
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@]([H])(C(=C([H])[H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])[C@@](C(=O)O[C@@]5([H])[C@]([H])(O [H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O6)O5)(C([H])([H])[H])C1([H])[H]
37 Flag
37
C Count
31
N Count
0
O Count
12
P Count
0
S Count
0
Tcm Name
山慈菇
Tcm Name2
Cremastra appendiculata
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/(-)-ent-12b-hydroxykaur-16-en-19-oic acid,19-O-beta-D-xylopyranosyl-(1-6)-O-beta-D-glucopyranoside.mol2
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
7
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
12
Molecular Weight
612.310
Molecular Volume
412
Molecular Weight
613
Molecular Formula
C31H48O12
Molecular Formula
C31H48O12
Num Rotatable Bonds
6
Molecular Polar Surface Area
196
Fda Maximum Daily Dose (Fdamdd)
0.532
Quantitative Estimate Of Drug Likeness（Qed）
0.159