ITCMDBv1
IngredientID 6337

(4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid

C29H42O8

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Herb: 3Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6337
Core Entity Id
10223
Source Entity Count
1
Preferred Name
(4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
Name En
Pubchem Id
11203160
Smiles Canonical
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C
Molecular Formula
C29H42O8
Molecular Weight
518.6470
Inchikey
QPEKELRREXLZJP-WGULIUFBSA-N
Inchi
InChI=1S/C29H42O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16-19,25,31-32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,17+,18+,19+,25-,27+,28+,29+/m1/s1
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C
Cas Id
648430-31-3
Ob Score
13.2489
Mol Logp
3.4679
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4710
Polar Surface Area
138.0000
Molecular Volume
371.0000
Alogp
3.0000

Names

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

Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-Acetoxy-3,7-Dihydroxy-11,15-Diketo-4,4,10,13,14-Pentamethyl-2,3,5,6,7,12,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4R)-4-((2S,5S,7R,9S,11R,14R,15R,16S)-16-(Acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)pentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4-((2S,5S,7R,9S,11R,14R,15R,16S)-16-(Acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)pentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-((3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
648430-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
648430-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:203917
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469283
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469283
Role
alias
Source
itcmdb_public
Preferred
No
Name
LUCIDENIC ACID P
Role
alias
Source
HERB_v2
Preferred
No
Name
LUCIDENIC ACID P
Role
alias
Source
itcmdb_public
Preferred
No
Name
LUCIDENate p
Role
alias
Source
HERB_v2
Preferred
No
Name
LUCIDENate p
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6516774
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6516774
Role
alias
Source
itcmdb_public
Preferred
No
Name
lucideic acid P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
灵芝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ling Zhi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10.安神药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tranquillizing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.养心安神药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heart-nourishing tranquillizing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4R)-4-((2S,5S,7R,9S,11R,14R,15R,16S)-16-(Acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)pentanoate(4R)-4-((3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid648430-31-3CHEBI:203917CHEMBL469283LUCIDENIC ACID PLUCIDENate pSCHEMBL6516774lucideic acid P灵芝Ling Zhi10.安神药(9-9)tranquillizing medicinal2.养心安神药(6-6)heart-nourishing tranquillizing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
648430-31-3
Herb
HBIN010842HBIN033651
Npass
NPC286174
Tcmid
13034
Tcmsp
MOL011269
Sym Map
SMIT12192SMIT16360
Pub Chem
11203160
Tcmbank
TCMBANKIN030746TCMBANKIN013468TCMBANKIN020912
Etcm Ingredient
(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acidlucideic acid P
Itcmdb Generated
ITX-INGREDIENT-59B33C7CC933ITX-INGREDIENT-3A0EFF5B616AITX-INGREDIENT-F2C45CE6014F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C29H42O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16-19,25,31-32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,17+,18+,19+,25-,27+,28+,29+/m1/s1
Mol Wt
518.6470000000003
Cas Id
648430-31-3
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C(=O)[C@@]([H])(OC(C([H])([H])[H])=O)[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(O[H])=O)C([H])([H])[H])C([H])([H])C2=O)[C@@]23C([H ])([H])[H])=C3[C@@]([H])(O[H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
37 Flag
37
C Count
29
Mol Log P
3.467900000000002
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QPEKELRREXLZJP-WGULIUFBSA-N
Ob Score
13.24890513.2489054313.249
Suppress
0
Tcm Name
灵芝
Mol2 Path
/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/灵芝/structure/3D/lucideic acid P.mol2
Num Hdonors
3
Tcm Name En
Ling Zhi
Level1 Name
10.安神药(9-9)
Level2 Name
2.养心安神药(6-6)
Num H Donors
3
Drug Likeness
0.471
Num Hacceptors
7
Level1 Name En
tranquillizing medicinal
Level2 Name En
heart-nourishing tranquillizing medicinal
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C
Molecule Weight
518.71
Num H Acceptors
8
Canonical Smiles
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C
Herb Alias Names
LUCIDENIC ACID P(4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidLUCIDENate p(4R)-4-((2S,5S,7R,9S,11R,14R,15R,16S)-16-(Acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)pentanoate(4R)-4-((3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid(4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(Acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoateCHEMBL469283SCHEMBL6516774CHEBI:203917648430-31-3
Molecular Weight
518.290
Molecular Volume
371
Molecular Weight
518.64
Molecular Formula
C29H42O8
Molecular Formula
C29H42O8
Molecular Formula
C29H42O8
Num Rotatable Bonds
5
Num Rotatable Bonds
6
Molecular Polar Surface Area
138
Fda Maximum Daily Dose (Fdamdd)
0.577
Quantitative Estimate Of Drug Likeness（Qed）
0.527