ITCMDBv1
IngredientID 14661

Cis-cleroda-3,13(14)-dien-15,16-olide-18-o-[beta-d-galactopyranosyl]-peracetylester

C34H46O13

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14661
Core Entity Id
19462
Source Entity Count
1
Preferred Name
Cis-cleroda-3,13(14)-dien-15,16-olide-18-o-[beta-d-galactopyranosyl]-peracetylester
Name En
Pubchem Id
6324933
Smiles Canonical
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Formula
C34H46O13
Molecular Weight
662.7290
Inchikey
MLEKGMVTIJZSMC-WDFSONEZSA-N
Inchi
InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
3.6550
Num H Donors
0
Num H Acceptors
13
Num Rotatable Bonds
10
Drug Likeness
0.2460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cis-cleroda-3,13(14)-dien-15,16-olide-18-o-[beta-d-galactopyranosyl]-peracetylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-cleroda-3,13(14)-dien-15,16-olide-18-o-[beta-d-galactopyranosyl]-peracetylester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[-beta-D-galactopyranos-yl]-peracetylester
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[-beta-D-galactopyranos-yl]-peracetylester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020845
Npass
NPC287658
Tcmid
3833
Pub Chem
6324933
Etcm Ingredient
cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[-beta-D-galactopyranos-yl]-peracetylester
Itcmdb Generated
ITX-INGREDIENT-3499A4D282DF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1
Mol Wt
662.7290000000002
Mol Log P
3.655000000000002
In Ch Ikey
MLEKGMVTIJZSMC-WDFSONEZSA-N
Num Hdonors
0
Drug Likeness
0.246
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Weight
662.290
Molecular Formula
C34H46O13
Molecular Formula
C34H46O13
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.277