IngredientID 30492

Poricoic acid b

C30H44O5

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Herb: 2Ingredient: 1Target: 3Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30492
Core Entity Id: 37079
Source Entity Count: 1
Preferred Name: Poricoic acid b
Name En
Pubchem Id: 138114790
Smiles Canonical: C(=C([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(O[H])=O)C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])[C@]( [H])(O[H])C3([H])[H])[C@]23C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(O[H])=O
Molecular Formula: C30H44O5
Molecular Weight: 484.6770
Inchikey: NXAZWYWJZDFISF-KXGBKNTBSA-N
Inchi: InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
Isomeric Smiles: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
Cas Id: 137551-39-4
Ob Score: 30.5246
Mol Logp: 6.5506
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 9
Drug Likeness: 0.3230
Polar Surface Area: 95.0000
Molecular Volume: 363.0000
Alogp: 6.0000

Names

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

Name

Poricoic Acid B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Poricoic acid B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Poricoic acid b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Poricoic acid b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

poricoic acid B

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-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-hept-5-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-hept-5-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methylhept-5-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxy-ethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-benz[e]inden-3-yl]-6-methyl-hept-5-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

137551-39-4

Role

alias

Source

TCMBank

Preferred

Name

137551-39-4

Role

alias

Source

HERB_v2

Preferred

Name

137551-39-4

Role

alias

Source

itcmdb_public

Preferred

Name

16.alpha.-Hydroxy-3,4-seco-24-methyllanosta-4(28),7,9(11),24-tetraene-3,21-dioic acid

Role

alias

Source

TCMBank

Preferred

Name

16.alpha.-Hydroxy-3,7,9(11),24-tetraene-3,21-dioic acid

Role

alias

Source

TCMBank

Preferred

Name

AC1NV7TT

Role

alias

Source

TCMBank

Preferred

Name

AIDS113409

Role

alias

Source

TCMBank

Preferred

Name

AK554030

Role

alias

Source

TCMBank

Preferred

Name

AKOS030530141

Role

alias

Source

TCMBank

Preferred

Name

AKOS030530141

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030530141

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL456872

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL456872

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL456872

Role

alias

Source

TCMBank

Preferred

Name

HY-N4124

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N4124

Role

alias

Source

HERB_v2

Preferred

Name

MFCD32200317

Role

alias

Source

HERB_v2

Preferred

Name

MFCD32200317

Role

alias

Source

itcmdb_public

Preferred

Name

NSC715081

Role

alias

Source

itcmdb_public

Preferred

Name

NSC715081

Role

alias

Source

HERB_v2

Preferred

Name

NSC715081

Role

alias

Source

TCMBank

Preferred

Name

PoricoicacidB

Role

alias

Source

itcmdb_public

Preferred

Name

PoricoicacidB

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL24469472

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL24469472

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC6040345

Role

alias

Source

TCMBank

Preferred

Name

poricoicacid b

Role

alias

Source

TCMBank

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-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-hept-5-enoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-hept-5-enoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methylhept-5-enoic acid(R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxy-ethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-benz[e]inden-3-yl]-6-methyl-hept-5-enoic acid137551-39-416.alpha.-Hydroxy-3,4-seco-24-methyllanosta-4(28),7,9(11),24-tetraene-3,21-dioic acid16.alpha.-Hydroxy-3,7,9(11),24-tetraene-3,21-dioic acidAC1NV7TTAIDS113409AK554030AKOS030530141CHEMBL456872HY-N4124MFCD32200317NSC715081PoricoicacidBSCHEMBL24469472ZINC6040345poricoicacid b4.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

137551-39-4

Herb

HBIN040573

Tcmid

1770931830

Tcmsp

MOL000291

Sym Map

SMIT02922SMIT17291SMIT19442

Tcm Id

1673

Pub Chem

1381147903086648547185278302688

Tcmbank

TCMBANKIN040756

Etcm Ingredient

Poricoic acid B

Itcmdb Generated

ITX-INGREDIENT-082B208070DB

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1

Mol Wt

484.6770000000004

Cas Id

137551-39-4

Smiles

C(=C([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(O[H])=O)C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])[C@]( [H])(O[H])C3([H])[H])[C@]23C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(O[H])=O

37 Flag

C Count

Mol Log P

6.550600000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

NXAZWYWJZDFISF-KXGBKNTBSA-N

Ob Score

30.52460130.5246012930.525

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/poricoic acid B.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

0.323

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and swelling-dispersing medicinal

Isomeric Smiles

CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C

Molecule Weight

484.74

Num H Acceptors

Canonical Smiles

CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C

Herb Alias Names

137551-39-4PoricoicacidBCHEMBL456872SCHEMBL24469472(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acidHY-N4124MFCD32200317NSC715081AKOS030530141

Molecular Weight

484.320

Molecular Volume

363

Molecular Weight

485

Molecular Formula

C30H44O5

Molecular Formula

C30H44O5

Molecular Formula

C30H44O5

Num Rotatable Bonds

Link Ingredient Id

2922.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.907

Quantitative Estimate Of Drug Likeness（Qed）

0.323