ITCMDBv1
IngredientID 29981

Pimelea factor p2

C37H50O9

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

Scalar fields from the final ingredient record.

Ingredient Id
29981
Core Entity Id
36507
Source Entity Count
1
Preferred Name
Pimelea factor p2
Name En
Pubchem Id
118701316
Smiles Canonical
CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO
Molecular Formula
C37H50O9
Molecular Weight
638.7980
Inchikey
IAPHKDDUYAWCMB-FSMYGLCCSA-N
Inchi
InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1
Isomeric Smiles
C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO
Cas Id
Ob Score
Mol Logp
4.5191
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.2480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pimelea factor P2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pimelea factor P2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pimelea factor p2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pimelea factor p2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
瑞香科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
family Thymelaeaceae spp. (Thymelaeaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
12a,13-Dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(prop-1-en-2-yl)icosahydro-3H-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
12a,13-Dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(prop-1-en-2-yl)icosahydro-3H-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
66107-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
66107-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C09161
Role
alias
Source
HERB_v2
Preferred
No
Name
C09161
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8211
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3741773
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3741773
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70984601
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70984601
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnopsis factor R1
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnopsis factor R1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107964
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107964
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

瑞香科family Thymelaeaceae spp. (Thymelaeaceae)12a,13-Dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(prop-1-en-2-yl)icosahydro-3H-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-yl benzoate66107-37-7C09161CHEBI:8211CHEMBL3741773DTXSID70984601Daphnopsis factor R1Q27107964[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039938
Tcmid
17360
Tcm Id
20582
Pub Chem
118701316442073
Tcmbank
TCMBANKIN039650
Etcm Ingredient
Pimelea factor P2
Itcmdb Generated
ITX-INGREDIENT-2E6C91B401CA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1
Mol Wt
638.7980000000002
Mol Log P
4.519100000000007
In Ch Ikey
IAPHKDDUYAWCMB-FSMYGLCCSA-N
Tcm Name
瑞香科
Tcm Name2
family Thymelaeaceae spp. (Thymelaeaceae)
Mol2 Path
/TCM_database/2007_3d_all/17374.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.248
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO
Canonical Smiles
CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO
Herb Alias Names
Daphnopsis factor R166107-37-7[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoateC09161CHEBI:8211CHEMBL3741773DTXSID70984601Q2710796412a,13-Dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(prop-1-en-2-yl)icosahydro-3H-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-yl benzoate
Molecular Weight
638.350
Molecular Weight
638.8 g/mol
Molecular Formula
C37H50O9
Molecular Formula
C37H50O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.329
Quantitative Estimate Of Drug Likeness（Qed）
0.248