ITCMDBv1
IngredientID 14660

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

C38H54O15

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14660
Core Entity Id
19461
Source Entity Count
1
Preferred Name
Cis-cleroda-15,16-dihydroxy-3,13(z)-dien-18-o-[beta-d-galactopyranosyl]-peracetylester
Name En
Pubchem Id
6324932
Smiles Canonical
CC1CCC2(C(C1(C)CCC(=CCOC(=O)C)COC(=O)C)CCC=C2C(=O)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Formula
C38H54O15
Molecular Weight
750.8350
Inchikey
NXHZGOWTGWUGET-NOEICDOXSA-N
Inchi
InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
4.2244
Num H Donors
0
Num H Acceptors
15
Num Rotatable Bonds
14
Drug Likeness
0.1390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cis-cleroda-15,16-dihydroxy-3,13(z)-dien-18-o-[beta-d-galactopyranosyl]-peracetylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-cleroda-15,16-dihydroxy-3,13(z)-dien-18-o-[beta-d-galactopyranosyl]-peracetylester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-Cleroda-15,16-dihydroxy-3,13(Z)-dien-18-O-[-beta-D-galactopyra-nosyl]-peracetylester
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

cis-Cleroda-15,16-dihydroxy-3,13(Z)-dien-18-O-[-beta-D-galactopyra-nosyl]-peracetylester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020844
Npass
NPC10646
Tcmid
3836
Pub Chem
6324932
Etcm Ingredient
cis-Cleroda-15,16-dihydroxy-3,13(Z)-dien-18-O-[-beta-D-galactopyra-nosyl]-peracetylester
Itcmdb Generated
ITX-INGREDIENT-E9170C8211B2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1
Mol Wt
750.8350000000002
Mol Log P
4.224400000000004
In Ch Ikey
NXHZGOWTGWUGET-NOEICDOXSA-N
Num Hdonors
0
Drug Likeness
0.139
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(=CCOC(=O)C)COC(=O)C)CCC=C2C(=O)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Weight
750.350
Molecular Formula
C38H54O15
Molecular Formula
C38H54O15
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.264
Quantitative Estimate Of Drug Likeness（Qed）
0.139