ITCMDBv1
IngredientID 35190

Thladioside h1

C63H98O31

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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: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35190
Core Entity Id
42300
Source Entity Count
1
Preferred Name
Thladioside h1
Name En
Pubchem Id
23304705
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Molecular Formula
C63H98O31
Molecular Weight
1351.4460
Inchikey
SVEKHGCFPSJNDW-AFMDEGOQSA-N
Inchi
InChI=1S/C63H98O31/c1-24-45(89-52-44(79)46(29(68)22-84-52)90-51-41(76)34(69)27(66)20-83-51)40(75)43(78)53(86-24)92-48-35(70)28(67)21-85-55(48)94-57(82)63-16-14-58(2,3)18-26(63)25-8-9-32-59(4)12-11-33(60(5,23-65)31(59)10-13-62(32,7)61(25,6)15-17-63)88-56-49(39(74)38(73)47(91-56)50(80)81)93-54-42(77)37(72)36(71)30(19-64)87-54/h8,23-24,26-49,51-56,64,66-79H,9-22H2,1-7H3,(H,80,81)/t24-,26?,27+,28-,29+,30-,31?,32?,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,51+,52+,53+,54+,55+,56-,59+,60+,61-,62-,63+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O
Cas Id
Ob Score
4.8680
Mol Logp
-4.1707
Num H Donors
16
Num H Acceptors
30
Num Rotatable Bonds
15
Drug Likeness
0.0320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Thladioside H1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thladioside H1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thladioside H1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thladioside h1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thladioside h1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thladiosideh1
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

thladiosideh1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046313
Npass
NPC143280
Tcmid
2131932062
Tcmsp
MOL002315
Sym Map
SMIT04580SMIT19504
Pub Chem
23304705
Tcmbank
TCMBANKIN034179
Etcm Ingredient
Thladioside H1
Itcmdb Generated
ITX-INGREDIENT-5E08800B4302

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C63H98O31/c1-24-45(89-52-44(79)46(29(68)22-84-52)90-51-41(76)34(69)27(66)20-83-51)40(75)43(78)53(86-24)92-48-35(70)28(67)21-85-55(48)94-57(82)63-16-14-58(2,3)18-26(63)25-8-9-32-59(4)12-11-33(60(5,23-65)31(59)10-13-62(32,7)61(25,6)15-17-63)88-56-49(39(74)38(73)47(91-56)50(80)81)93-54-42(77)37(72)36(71)30(19-64)87-54/h8,23-24,26-49,51-56,64,66-79H,9-22H2,1-7H3,(H,80,81)/t24-,26?,27+,28-,29+,30-,31?,32?,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,51+,52+,53+,54+,55+,56-,59+,60+,61-,62-,63+/m1/s1
Mol Wt
1351.446000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Mol Log P
-4.170699999999998
Version
v1,v2
In Ch Ikey
SVEKHGCFPSJNDW-AFMDEGOQSA-N
Ob Score
4.8684.8684084.868408365
Suppress
1
Num Hdonors
16
Drug Likeness
0.032
Num Hacceptors
30
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O
Molecule Weight
1351.61
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Molecular Weight
1350.610
Molecular Weight
1351.61
Molecular Formula
C63H98O31
Molecular Formula
C63H98O31
Num Rotatable Bonds
15
Link Ingredient Id
4580.0
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.032