IngredientID 35986

Tumulosic acid

C31H50O4

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Herb: 5Ingredient: 1Target: 4Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35986
Core Entity Id: 43188
Source Entity Count: 1
Preferred Name: Tumulosic acid
Name En
Pubchem Id: 12314446
Smiles Canonical: C([H])([H])([H])C([H])(C(C([H])([H])C([H])([H])[C@@]([H])(C(O[H])=O)[C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C2=C3C([H])([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H ])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H])=C([H])[H])C([H])([H])[H]
Molecular Formula: C31H50O4
Molecular Weight: 486.7370
Inchikey: XADJANKGURNTIA-YEXRKOARSA-N
Inchi: InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1
Isomeric Smiles: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
Cas Id: 508-24-7
Ob Score: 15.9540
Mol Logp: 6.7606
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 6
Drug Likeness: 0.3620
Polar Surface Area: 78.0000
Molecular Volume: 380.0000
Alogp: 6.0000

Names

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

Name

Tumulosic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tumulosic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tumulosic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tumulosic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

tumulosic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

茯苓

Role

TCM_name

Source

TCMBank

Preferred

Name

Poria cocos

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

508-24-7

Role

alias

Source

itcmdb_public

Preferred

Name

508-24-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:228340

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:228340

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL461484

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL461484

Role

alias

Source

itcmdb_public

Preferred

Name

Polyporenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Polyporenic acid

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12952336

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL12952336

Role

alias

Source

HERB_v2

Preferred

Name

Tumulosate

Role

alias

Source

itcmdb_public

Preferred

Name

Tumulosate

Role

alias

Source

HERB_v2

Preferred

Name

Tumulosic acid

Role

alias

Source

TCMBank

Preferred

Name

Tumulosicacid

Role

alias

Source

HERB_v2

Preferred

Name

Tumulosicacid

Role

alias

Source

itcmdb_public

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

茯苓Poria cocos(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid508-24-7CHEBI:228340CHEMBL461484Polyporenic acidSCHEMBL12952336TumulosateTumulosicacid4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

508-24-7

Hit

C0834

Herb

HBIN047345

Npass

NPC23434

Tcmid

2209232167

Tcmsp

MOL000277MOL000297

Sym Map

SMIT01067

Tcm Id

313

Pub Chem

12314446

Tcmbank

TCMBANKIN046920

Etcm Ingredient

Tumulosic acid

Itcmdb Generated

ITX-INGREDIENT-0EC74309E41B

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients,Metabolic ingredients

Alog P

In Ch I

InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1

Mol Wt

486.7370000000003

Cas Id

508-24-7

Smiles

C([H])([H])([H])C([H])(C(C([H])([H])C([H])([H])[C@@]([H])(C(O[H])=O)[C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C2=C3C([H])([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H ])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H])=C([H])[H])C([H])([H])[H]

37 Flag

C Count

Mol Log P

6.760600000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XADJANKGURNTIA-YEXRKOARSA-N

Ob Score

15.95415.95438215.9543825

Suppress

Tcm Name

茯苓

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/tumulosic acid.mol2

Num Hdonors

Tcm Name En

Poria cocos

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

1.利水消肿药(11-11)

Num H Donors

Drug Likeness

0.362

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and swelling-dispersing medicinal

Isomeric Smiles

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O

Molecule Weight

486.81

Num H Acceptors

Canonical Smiles

CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O

Herb Alias Names

508-24-7(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acidTumulosateTumulosicacidPolyporenic acid(2R)-2-((3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acidCHEMBL461484SCHEMBL12952336CHEBI:228340

Molecular Weight

486.370

Molecular Volume

380

Molecular Weight

487

Molecule Formula

C31H49O4|C31H50O4

Molecular Formula

C31H50O4

Molecular Formula

C31H50O4

Molecular Formula

C31H50O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.436

Quantitative Estimate Of Drug Likeness（Qed）

0.362